(6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C26H24N2OS — CID 1038060

IUPAC(6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCSc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1
InChIInChI=1S/C26H24N2OS/c1-30-20-13-11-18(12-14-20)26-25-23(27-21-9-5-6-10-22(21)28-26)15-19(16-24(25)29)17-7-3-2-4-8-17/h2-14,19,26-28H,15-16H2,1H3/t19-,26-/m0/s1
InChIKeyQNWVTERWDJFHCY-SIBVEZHUSA-N
MW412.56 g/mol
LogP6.39
Rot. Bonds3

About (6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1038060) has the molecular formula C26H24N2OS and a molecular weight of 412.56 g/mol. Its IUPAC name is (6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1038060
Molecular FormulaC26H24N2OS
Molecular Weight412.56 g/mol
Exact Mass412.16
IUPAC Name(6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCSc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1
InChIInChI=1S/C26H24N2OS/c1-30-20-13-11-18(12-14-20)26-25-23(27-21-9-5-6-10-22(21)28-26)15-19(16-24(25)29)17-7-3-2-4-8-17/h2-14,19,26-28H,15-16H2,1H3/t19-,26-/m0/s1
InChIKeyQNWVTERWDJFHCY-SIBVEZHUSA-N
XLogP6.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264695
(6R,9S)-9-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088676
(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587
9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063202
9-(4-chlorophenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064533
(6R,9S)-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357979
9-phenyl-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3713196
(6R,9R)-9-(4-methoxyphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1366346
(6R,9R)-9-(1,3-benzodioxol-5-yl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038672
9-[4-(dimethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 175653156
9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062339

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1038060) is (6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CSc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1.
What is the InChIKey of (6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is QNWVTERWDJFHCY-SIBVEZHUSA-N. The full InChI is InChI=1S/C26H24N2OS/c1-30-20-13-11-18(12-14-20)26-25-23(27-21-9-5-6-10-22(21)28-26)15-19(16-24(25)29)17-7-3-2-4-8-17/h2-14,19,26-28H,15-16H2,1H3/t19-,26-/m0/s1.
What are the key properties of (6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 412.56 g/mol, XLogP of 6.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1038060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).