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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 19:59:00 UTC

Update Date

2021-09-24 19:59:00 UTC

HMDB ID

HMDB0304851

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Remimazolam

Description

Remimazolam belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. Based on a literature review very few articles have been published on Remimazolam.

Structure

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


  Mrv1652310211600152D          

 28 31  0  0  1  0            999 V2000
    1.6288    0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    2.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    1.6996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    3.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    3.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    3.1349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5731    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    3.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135    3.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    3.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    4.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    5.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    4.5425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    1.4587    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END

HMDB0304851
     RDKit          3D
Remimazolam
 47 50  0  0  0  0  0  0  0  0999 V2000
    6.0323   -1.7899    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259   -1.7126    0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003   -0.7139    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.0938   -0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.5909    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    0.5792    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    0.8468    1.5485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3757   -0.2606    1.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -0.6912    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -1.8513    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -2.4162    1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -3.4787    2.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -3.9799    1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -3.3963    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -2.3549   -0.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082   -0.0702   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -0.9679   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -0.4997   -3.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -1.7446   -4.5503 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    0.8405   -3.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    1.7742   -2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    1.2743   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    2.3012   -0.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    3.5477   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756    4.1558   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    4.1884    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    3.2694    1.6013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    2.0997    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073   -1.3555   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847   -1.1191    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907   -2.8262    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.3761    2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418   -1.5360    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    1.4719    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    0.4202   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    1.0249    2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -2.0385    2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -3.9070    3.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -4.8296    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -3.8358   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -2.0134   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    1.2314   -4.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199    2.7794   -2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687    4.8775   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    4.8476   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    3.4959   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    5.2363    1.0096 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28  7  1  0
 15 10  1  0
 22 16  1  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  1
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
M  END


  Mrv1652310211600152D          

 28 31  0  0  1  0            999 V2000
    1.6288    0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    2.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    1.6996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    3.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    3.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    3.1349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5731    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    3.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135    3.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    3.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    4.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    5.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    4.5425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    1.4587    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304851

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CC[C@@H]1N=C(C2=CC=CC=N2)C2=CC(Br)=CC=C2N2C(C)=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H19BrN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3/t17-/m0/s1

> <INCHI_KEY>
CYHWMBVXXDIZNZ-KRWDZBQOSA-N

> <FORMULA>
C21H19BrN4O2

> <MOLECULAR_WEIGHT>
439.313

> <EXACT_MASS>
438.069139

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
43.12404702221031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-[(7S)-12-bromo-3-methyl-9-(pyridin-2-yl)-2,5,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-7-yl]propanoate

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.754494117333334

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.992007552186641

> <JCHEM_POLAR_SURFACE_AREA>
69.37

> <JCHEM_REFRACTIVITY>
119.71430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(7S)-12-bromo-3-methyl-9-(pyridin-2-yl)-2,5,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-7-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304851
     RDKit          3D
Remimazolam
 47 50  0  0  0  0  0  0  0  0999 V2000
    6.0323   -1.7899    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259   -1.7126    0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003   -0.7139    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.0938   -0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.5909    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    0.5792    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    0.8468    1.5485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3757   -0.2606    1.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -0.6912    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -1.8513    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -2.4162    1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -3.4787    2.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -3.9799    1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -3.3963    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -2.3549   -0.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082   -0.0702   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -0.9679   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -0.4997   -3.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -1.7446   -4.5503 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    0.8405   -3.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    1.7742   -2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    1.2743   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    2.3012   -0.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    3.5477   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756    4.1558   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    4.1884    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    3.2694    1.6013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    2.0997    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073   -1.3555   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847   -1.1191    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907   -2.8262    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.3761    2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418   -1.5360    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    1.4719    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    0.4202   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    1.0249    2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -2.0385    2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -3.9070    3.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -4.8296    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -3.8358   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -2.0134   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    1.2314   -4.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199    2.7794   -2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687    4.8775   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    4.8476   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    3.4959   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    5.2363    1.0096 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28  7  1  0
 15 10  1  0
 22 16  1  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  1
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       3.040   0.436   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.637   1.855   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.137   2.207   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       5.266   3.741   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.846   4.338   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.840   3.173   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.301   3.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.683   1.822   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.848   1.652   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.760   2.893   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.142   4.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.389   4.473   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.790   5.960   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.202   6.574   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.563   5.852   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.803   6.764   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.214   6.146   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.454   7.059   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.284   8.589   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.865   6.440   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.105   7.353   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.376   6.967   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.830   6.460   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.996   7.467   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.707   8.979   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.253   9.486   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -0.087   8.479   0.000  0.00  0.00           N+0
HETATM   28 Br   UNK     0      -3.291   2.723   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14    5   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   13   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   10                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0304851
HETATM    1  C1  UNL     1       6.032  -1.790   0.218  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.826  -1.713   0.967  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.900  -0.714   0.692  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.200   0.094  -0.242  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.615  -0.591   1.454  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.868   0.579   0.902  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.560   0.847   1.548  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.376  -0.261   1.442  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.122  -0.691   0.472  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.976  -1.851   0.678  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.824  -2.416   1.958  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.596  -3.479   2.327  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.513  -3.980   1.436  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.629  -3.396   0.191  1.00  0.00           C  
HETATM   15  N2  UNL     1      -2.865  -2.355  -0.156  1.00  0.00           N  
HETATM   16  C12 UNL     1      -1.108  -0.070  -0.846  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.319  -0.968  -1.850  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.303  -0.500  -3.144  1.00  0.00           C  
HETATM   19 BR1  UNL     1      -1.605  -1.745  -4.550  1.00  0.00          BR  
HETATM   20  C15 UNL     1      -1.077   0.840  -3.448  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.856   1.774  -2.420  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.884   1.274  -1.158  1.00  0.00           C  
HETATM   23  N3  UNL     1      -0.665   2.301  -0.190  1.00  0.00           N  
HETATM   24  C18 UNL     1      -1.081   3.548  -0.357  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.876   4.156  -1.436  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.636   4.188   0.819  1.00  0.00           C  
HETATM   27  N4  UNL     1       0.010   3.269   1.601  1.00  0.00           N  
HETATM   28  C21 UNL     1      -0.008   2.100   0.980  1.00  0.00           C  
HETATM   29  H1  UNL     1       5.807  -1.355  -0.781  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.785  -1.119   0.691  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.391  -2.826   0.100  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.913  -0.376   2.512  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.042  -1.536   1.426  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.519   1.472   0.998  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.746   0.420  -0.200  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.718   1.025   2.628  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.111  -2.039   2.673  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.466  -3.907   3.327  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.129  -4.830   1.733  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.371  -3.836  -0.471  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.459  -2.013  -1.606  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.059   1.231  -4.446  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.620   2.779  -2.619  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.369   4.878  -2.076  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.597   4.848  -0.867  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.625   3.496  -1.921  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.810   5.236   1.010  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   28   36
CONECT    8    9    9
CONECT    9   10   16
CONECT   10   11   11   15
CONECT   11   12   37
CONECT   12   13   13   38
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   16   17   17   22
CONECT   17   18   41
CONECT   18   19   20   20
CONECT   20   21   42
CONECT   21   22   22   43
CONECT   22   23
CONECT   23   24   28
CONECT   24   25   26   26
CONECT   25   44   45   46
CONECT   26   27   47
CONECT   27   28   28
END

HMDB0304851
     RDKit          3D
Remimazolam
 47 50  0  0  0  0  0  0  0  0999 V2000
    6.0323   -1.7899    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259   -1.7126    0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003   -0.7139    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.0938   -0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.5909    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    0.5792    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    0.8468    1.5485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3757   -0.2606    1.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -0.6912    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -1.8513    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -2.4162    1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -3.4787    2.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -3.9799    1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -3.3963    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -2.3549   -0.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082   -0.0702   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -0.9679   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -0.4997   -3.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -1.7446   -4.5503 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    0.8405   -3.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    1.7742   -2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    1.2743   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    2.3012   -0.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    3.5477   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756    4.1558   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    4.1884    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    3.2694    1.6013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    2.0997    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073   -1.3555   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847   -1.1191    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907   -2.8262    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.3761    2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418   -1.5360    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    1.4719    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    0.4202   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    1.0249    2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -2.0385    2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -3.9070    3.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -4.8296    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -3.8358   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -2.0134   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    1.2314   -4.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199    2.7794   -2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687    4.8775   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    4.8476   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    3.4959   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    5.2363    1.0096 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28  7  1  0
 15 10  1  0
 22 16  1  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  1
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 3-(8-bromo-1-methyl-6-(2-pyridinyl)-4H-imidazo(1,2-a)(1,4)benzodiazepin-4-yl)propanoate	MeSH

Chemical Formula

C₂₁H₁₉BrN₄O₂

Average Molecular Weight

439.313

Monoisotopic Molecular Weight

438.069139

IUPAC Name

methyl 3-[(7S)-12-bromo-3-methyl-9-(pyridin-2-yl)-2,5,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-7-yl]propanoate

Traditional Name

methyl 3-[(7S)-12-bromo-3-methyl-9-(pyridin-2-yl)-2,5,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-7-yl]propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CC[C@@H]1N=C(C2=CC=CC=N2)C2=CC(Br)=CC=C2N2C(C)=CN=C12

InChI Identifier

InChI=1S/C21H19BrN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3/t17-/m0/s1

InChI Key

CYHWMBVXXDIZNZ-KRWDZBQOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

1,4-benzodiazepines

Alternative Parents

Substituents

1,4-benzodiazepine
Fatty acid ester
Aryl bromide
Aryl halide
N-substituted imidazole
Pyridine
Benzenoid
Fatty acyl
Heteroaromatic compound
Methyl ester
Azole
Imidazole
Carboxylic acid ester
Ketimine
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Monocarboxylic acid or derivatives
Organopnictogen compound
Organohalogen compound
Imine
Organobromide
Organic nitrogen compound
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.68	ALOGPS
logP	3.75	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	5.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.71 m³·mol⁻¹	ChemAxon
Polarizability	43.12 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	198.421	32859911
AllCCS	[M+H-H2O]+	195.84	32859911
AllCCS	[M+Na]+	201.477	32859911
AllCCS	[M+NH4]+	200.797	32859911
AllCCS	[M-H]-	197.087	32859911
AllCCS	[M+Na-2H]-	197.16	32859911
AllCCS	[M+HCOO]-	197.391	32859911
DeepCCS	[M-2H]-	218.076	30932474
DeepCCS	[M+Na]+	193.094	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remimazolam 10V, Positive-QTOF	splash10-052r-0001900000-b57e243ae97cb653ff1c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remimazolam 20V, Positive-QTOF	splash10-06ri-0009800000-ddb85611c97b91035cc8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remimazolam 40V, Positive-QTOF	splash10-0ufr-3029000000-a4ce8006478b468bc44b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remimazolam 10V, Negative-QTOF	splash10-000i-0000900000-effef76a695f35a72188	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remimazolam 20V, Negative-QTOF	splash10-052r-2002900000-92cd3bb2e0922096cf00	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remimazolam 40V, Negative-QTOF	splash10-004i-9004200000-cec544c7489effc39b68	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remimazolam 10V, Positive-QTOF	splash10-000i-0000900000-9e786e3b8baf00a2740a	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remimazolam 20V, Positive-QTOF	splash10-000i-0001900000-d860ed73bba0e51bbba6	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remimazolam 40V, Positive-QTOF	splash10-0fbi-1009100000-b2eab18c8679d38f69e7	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remimazolam 10V, Negative-QTOF	splash10-000i-0000900000-63d4bb323807fcc4be03	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remimazolam 20V, Negative-QTOF	splash10-0ufr-1009400000-be154ebc85550fd77643	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remimazolam 40V, Negative-QTOF	splash10-004i-9015000000-c6d09852cb56f49e09f2	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12404

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8043503

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9867812

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Remimazolam (HMDB0304851)

MOL for HMDB0304851 (Remimazolam)

3D MOL for HMDB0304851 (Remimazolam)

3D SDF for HMDB0304851 (Remimazolam)

3D-SDF for HMDB0304851 (Remimazolam)

PDB for HMDB0304851 (Remimazolam)

3D PDB for HMDB0304851 (Remimazolam)

SMILES for HMDB0304851 (Remimazolam)

INCHI for HMDB0304851 (Remimazolam)

Structure for HMDB0304851 (Remimazolam)

3D Structure for HMDB0304851 (Remimazolam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra