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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:50:24 UTC

Update Date

2021-09-26 23:06:35 UTC

HMDB ID

HMDB0253402

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Iloperidone

Description

Iloperidone, also known as fanapt or zomaril, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Iloperidone has been shown to act as an antagonist at all tested receptors. Iloperidone is a very strong basic compound (based on its pKa). Hoechst Marion Roussel Inc. made initial inquiries into the drug; however, in May 1996, they discontinued research, and in June 1997 gave research rights to Titan Pharmaceuticals. Symptoms of withdrawal commonly include nausea, vomiting, and loss of appetite. Other symptoms may include restlessness, increased sweating, and trouble sleeping. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iloperidone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iloperidone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231218022D          

 31 34  0  0  0  0            999 V2000
    1.6500   -4.7505    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701    0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0847    1.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026    4.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -0.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -3.9255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -2.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992   -0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264    1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754    2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7900    2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4318    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2390    3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    4.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8919    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9443    4.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0253402
     RDKit          3D
Iloperidone
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.4290   -2.4452    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -2.0226    0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -0.7729   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    0.0211   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633    1.2532   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    2.0858   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0141    1.6180    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    3.1909   -1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503    1.6915   -1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    0.9041   -1.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661   -0.3174   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.0954   -1.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -1.0399   -2.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556    0.0432   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -0.0689   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -1.2969    0.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -1.2980    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -1.1417    1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -0.1408    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -0.1807    1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993   -0.8774    2.3733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4612   -0.7034    2.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8799    0.1120    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1150    0.6323    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1842    1.4886    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4280    1.9735   -0.2095 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0909    1.8617   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718    1.3226   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7621    0.4715    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -0.3879   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -1.5012   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259   -2.3664    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296   -1.8210    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428   -3.4943    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -0.3280    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6985    2.4510    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315    0.8179   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280    1.2080    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.6597   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926    1.3525   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -0.8799   -3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -2.0603   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    1.0444   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    0.0024   -2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    0.7756    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    0.0111    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -0.6376    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.3351    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -2.1053    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -0.7285    2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    0.8506    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9876    0.3426    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1863    2.5405   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780    1.5740   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.7372   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193    0.5029   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -2.4766   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -1.6687   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 19 30  1  0
 30 31  1  0
 11  3  1  0
 31 16  1  0
 29 20  1  0
 29 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 24 52  1  0
 27 53  1  0
 28 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
M  END


  Mrv0541 02231218022D          

 31 34  0  0  0  0            999 V2000
    1.6500   -4.7505    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701    0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0847    1.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026    4.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -0.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -3.9255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -2.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992   -0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264    1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754    2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7900    2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4318    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2390    3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    4.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8919    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9443    4.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253402

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3

> <INCHI_KEY>
XMXHEBAFVSFQEX-UHFFFAOYSA-N

> <FORMULA>
C24H27FN2O4

> <MOLECULAR_WEIGHT>
426.4806

> <EXACT_MASS>
426.195485567

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.50926382745109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
3.221352625333332

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.142179924853696

> <JCHEM_PKA_STRONGEST_BASIC>
7.905920417017748

> <JCHEM_POLAR_SURFACE_AREA>
64.80000000000001

> <JCHEM_REFRACTIVITY>
116.64550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iloperidone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253402
     RDKit          3D
Iloperidone
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.4290   -2.4452    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -2.0226    0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -0.7729   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    0.0211   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633    1.2532   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    2.0858   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0141    1.6180    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    3.1909   -1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503    1.6915   -1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    0.9041   -1.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661   -0.3174   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.0954   -1.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -1.0399   -2.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556    0.0432   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -0.0689   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -1.2969    0.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -1.2980    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -1.1417    1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -0.1408    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -0.1807    1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993   -0.8774    2.3733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4612   -0.7034    2.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8799    0.1120    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1150    0.6323    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1842    1.4886    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4280    1.9735   -0.2095 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0909    1.8617   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718    1.3226   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7621    0.4715    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -0.3879   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -1.5012   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259   -2.3664    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296   -1.8210    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428   -3.4943    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -0.3280    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6985    2.4510    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315    0.8179   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280    1.2080    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.6597   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926    1.3525   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -0.8799   -3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -2.0603   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    1.0444   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    0.0024   -2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    0.7756    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    0.0111    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -0.6376    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.3351    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -2.1053    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -0.7285    2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    0.8506    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9876    0.3426    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1863    2.5405   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780    1.5740   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.7372   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193    0.5029   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -2.4766   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -1.6687   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 19 30  1  0
 30 31  1  0
 11  3  1  0
 31 16  1  0
 29 20  1  0
 29 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 24 52  1  0
 27 53  1  0
 28 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       3.080  -8.868   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0       8.538  -8.567   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      13.944   1.866   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.958   2.501   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      17.365   8.039   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       9.974  -1.697   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       9.437  -7.328   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.017  -4.624   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.524  -4.307   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.988  -3.478   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.002  -2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.467  -2.014   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.452  -0.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.538  -6.088   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.959   0.085   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081  -6.558   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081  -8.098   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.437   1.548   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.747  -5.788   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.747  -8.868   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414  -6.558   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414  -8.098   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.423   3.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.930   3.647   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.394   4.476   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.408   5.111   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.873   5.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.379   6.258   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.858   7.721   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.465   2.819   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.829   8.868   0.000  0.00  0.00           C+0
CONECT    1   22                                                            
CONECT    2    7   17                                                       
CONECT    3   18   23                                                       
CONECT    4   24   30                                                       
CONECT    5   29                                                            
CONECT    6   11   12   13                                                  
CONECT    7    2   14                                                       
CONECT    8    9   10   14                                                  
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    6    9                                                       
CONECT   12    6   10                                                       
CONECT   13    6   15                                                       
CONECT   14    7    8   16                                                  
CONECT   15   13   18                                                       
CONECT   16   14   17   19                                                  
CONECT   17    2   16   20                                                  
CONECT   18    3   15                                                       
CONECT   19   16   21                                                       
CONECT   20   17   22                                                       
CONECT   21   19   22                                                       
CONECT   22    1   20   21                                                  
CONECT   23    3   24   25                                                  
CONECT   24    4   23   26                                                  
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   28                                                       
CONECT   28   26   27   29                                                  
CONECT   29    5   28   31                                                  
CONECT   30    4                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0253402
HETATM    1  C1  UNL     1       5.429  -2.445   1.121  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.375  -2.023   0.288  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.491  -0.773  -0.339  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.598   0.021  -0.149  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.763   1.253  -0.739  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.930   2.086  -0.534  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.014   1.618   0.351  1.00  0.00           C  
HETATM    8  O2  UNL     1       7.028   3.191  -1.095  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.750   1.691  -1.558  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.610   0.904  -1.770  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.466  -0.317  -1.174  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.400  -1.095  -1.346  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.221  -1.040  -2.027  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.256   0.043  -1.677  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.144  -0.069  -0.221  1.00  0.00           C  
HETATM   16  N1  UNL     1      -0.774  -1.297   0.130  1.00  0.00           N  
HETATM   17  C13 UNL     1      -1.098  -1.298   1.527  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.525  -1.142   1.843  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.285  -0.141   0.963  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.678  -0.181   1.352  1.00  0.00           C  
HETATM   21  N2  UNL     1      -5.199  -0.877   2.373  1.00  0.00           N  
HETATM   22  O4  UNL     1      -6.461  -0.703   2.468  1.00  0.00           O  
HETATM   23  C17 UNL     1      -6.880   0.112   1.531  1.00  0.00           C  
HETATM   24  C18 UNL     1      -8.115   0.632   1.176  1.00  0.00           C  
HETATM   25  C19 UNL     1      -8.184   1.489   0.098  1.00  0.00           C  
HETATM   26  F1  UNL     1      -9.428   1.973  -0.209  1.00  0.00           F  
HETATM   27  C20 UNL     1      -7.091   1.862  -0.653  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.872   1.323  -0.270  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.762   0.472   0.791  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.000  -0.388  -0.482  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.971  -1.501  -0.619  1.00  0.00           C  
HETATM   32  H1  UNL     1       6.426  -2.366   0.596  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.530  -1.821   2.026  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.343  -3.494   1.430  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.403  -0.328   0.502  1.00  0.00           H  
HETATM   36  H5  UNL     1       8.698   2.451   0.649  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.632   0.818  -0.090  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.628   1.208   1.321  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.852   2.660  -2.038  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.893   1.352  -2.440  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.474  -0.880  -3.124  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.730  -2.060  -1.939  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.686   1.044  -1.806  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.660   0.002  -2.321  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.790   0.776   0.092  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.769   0.011   0.434  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.421  -0.638   2.123  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.802  -2.335   1.889  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.110  -2.105   1.878  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.618  -0.729   2.886  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.874   0.851   1.250  1.00  0.00           H  
HETATM   52  H21 UNL     1      -8.988   0.343   1.766  1.00  0.00           H  
HETATM   53  H22 UNL     1      -7.186   2.541  -1.498  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.978   1.574  -0.817  1.00  0.00           H  
HETATM   55  H24 UNL     1      -3.880  -0.737  -1.054  1.00  0.00           H  
HETATM   56  H25 UNL     1      -2.519   0.503  -0.916  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.407  -2.477  -0.269  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.695  -1.669  -1.682  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   35
CONECT    5    6    9    9
CONECT    6    7    8    8
CONECT    7   36   37   38
CONECT    9   10   39
CONECT   10   11   11   40
CONECT   11   12
CONECT   12   13
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   31
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   30   51
CONECT   20   21   21   29
CONECT   21   22
CONECT   22   23
CONECT   23   24   24   29
CONECT   24   25   52
CONECT   25   26   27   27
CONECT   27   28   53
CONECT   28   29   29   54
CONECT   30   31   55   56
CONECT   31   57   58
END

HMDB0253402
     RDKit          3D
Iloperidone
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.4290   -2.4452    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -2.0226    0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -0.7729   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    0.0211   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633    1.2532   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    2.0858   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0141    1.6180    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    3.1909   -1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503    1.6915   -1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    0.9041   -1.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661   -0.3174   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.0954   -1.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -1.0399   -2.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556    0.0432   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -0.0689   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -1.2969    0.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -1.2980    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -1.1417    1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -0.1408    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -0.1807    1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993   -0.8774    2.3733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4612   -0.7034    2.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8799    0.1120    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1150    0.6323    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1842    1.4886    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4280    1.9735   -0.2095 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0909    1.8617   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718    1.3226   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7621    0.4715    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -0.3879   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -1.5012   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259   -2.3664    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296   -1.8210    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428   -3.4943    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -0.3280    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6985    2.4510    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315    0.8179   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280    1.2080    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.6597   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926    1.3525   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -0.8799   -3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -2.0603   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    1.0444   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    0.0024   -2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    0.7756    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    0.0111    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -0.6376    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.3351    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -2.1053    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -0.7285    2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    0.8506    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9876    0.3426    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1863    2.5405   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780    1.5740   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.7372   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193    0.5029   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -2.4766   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -1.6687   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  9 10  1  0
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  1 32  1  0
  1 33  1  0
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 31 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1- piperidinyl]propoxy]-3-methoxyphenyl]ethanone	ChEBI
4'-(3-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidino)propoxy)-3'-methoxyacetophenone	ChEBI
Fanapt	ChEBI
Fanapta	ChEBI
Iloperidona	ChEBI
Iloperidonum	ChEBI
Zomaril	ChEBI

Chemical Formula

C₂₄H₂₇FN₂O₄

Average Molecular Weight

426.4806

Monoisotopic Molecular Weight

426.195485567

IUPAC Name

1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one

Traditional Name

iloperidone

CAS Registry Number

Not Available

SMILES

COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O

InChI Identifier

InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3

InChI Key

XMXHEBAFVSFQEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Acetophenone
Benzisoxazole
Phenoxy compound
Anisole
Benzoyl
Phenol ether
Aryl alkyl ketone
Methoxybenzene
Alkyl aryl ether
Aralkylamine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Piperidine
Benzenoid
Isoxazole
Heteroaromatic compound
Azole
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Oxacycle
Azacycle
Ether
Organic oxide
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

piperidines (CHEBI:65173 )
organofluorine compound (CHEBI:65173 )
tertiary amino compound (CHEBI:65173 )
aromatic ether (CHEBI:65173 )
methyl ketone (CHEBI:65173 )
aromatic ketone (CHEBI:65173 )
monoamine (CHEBI:65173 )
1,2-benzoxazoles (CHEBI:65173 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.26	ALOGPS
logP	3.22	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	16.14	ChemAxon
pKa (Strongest Basic)	7.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.8 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.65 m³·mol⁻¹	ChemAxon
Polarizability	46.51 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.461	30932474
DeepCCS	[M-H]-	195.104	30932474
DeepCCS	[M-2H]-	228.861	30932474
DeepCCS	[M+Na]+	204.497	30932474
AllCCS	[M+H]+	203.0	32859911
AllCCS	[M+H-H2O]+	200.7	32859911
AllCCS	[M+NH4]+	205.1	32859911
AllCCS	[M+Na]+	205.7	32859911
AllCCS	[M-H]-	200.8	32859911
AllCCS	[M+Na-2H]-	201.3	32859911
AllCCS	[M+HCOO]-	202.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iloperidone	COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O	4246.1	Standard polar	33892256
Iloperidone	COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O	3322.9	Standard non polar	33892256
Iloperidone	COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O	3521.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Iloperidone GC-MS (Non-derivatized) - 70eV, Positive	splash10-040r-3971400000-f8418fdd687ecf155b28	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iloperidone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iloperidone , positive-QTOF	splash10-0059-1591700000-642ca68996469c31b6b8	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iloperidone 10V, Positive-QTOF	splash10-004i-0031900000-19439d158335f510e6ea	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iloperidone 20V, Positive-QTOF	splash10-053r-1290100000-8848fe68620262931cf4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iloperidone 40V, Positive-QTOF	splash10-0f6x-2790000000-2e799b8907834db5a2df	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iloperidone 10V, Negative-QTOF	splash10-004i-0400900000-f6a729210b70ca716eb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iloperidone 20V, Negative-QTOF	splash10-014i-0922300000-38f949f74a6da568fa28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iloperidone 40V, Negative-QTOF	splash10-0002-0900000000-6f811f0eab1598e251ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iloperidone 10V, Positive-QTOF	splash10-01t9-0050900000-cb8ea52487ae33b01cec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iloperidone 20V, Positive-QTOF	splash10-004i-4192800000-7871fc9c52a336d375cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iloperidone 40V, Positive-QTOF	splash10-08fv-2290000000-222a9a674b26658248f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iloperidone 10V, Negative-QTOF	splash10-004i-0011900000-50f33cce3e7cd29f124a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iloperidone 20V, Negative-QTOF	splash10-005i-1638900000-6bc7a62ffca0caa89f3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iloperidone 40V, Negative-QTOF	splash10-00dr-0960600000-9a2ccbfbf3c48d52d106	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04946

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Iloperidone

METLIN ID

Not Available

PubChem Compound

71360

PDB ID

Not Available

ChEBI ID

65173

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Iloperidone (HMDB0253402)

MOL for HMDB0253402 (Iloperidone)

3D MOL for HMDB0253402 (Iloperidone)

3D SDF for HMDB0253402 (Iloperidone)

3D-SDF for HMDB0253402 (Iloperidone)

PDB for HMDB0253402 (Iloperidone)

3D PDB for HMDB0253402 (Iloperidone)

SMILES for HMDB0253402 (Iloperidone)

INCHI for HMDB0253402 (Iloperidone)

Structure for HMDB0253402 (Iloperidone)

3D Structure for HMDB0253402 (Iloperidone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra