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

C27H26N2OS — CID 1264695

IUPAC(6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCSc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C27H26N2OS/c1-17-7-9-18(10-8-17)20-15-24-26(25(30)16-20)27(19-11-13-21(31-2)14-12-19)29-23-6-4-3-5-22(23)28-24/h3-14,20,27-29H,15-16H2,1-2H3/t20-,27-/m0/s1
InChIKeyRBQJCXIQDJZMJG-DCFHFQCYSA-N
MW426.59 g/mol
LogP6.70
Rot. Bonds3

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

(6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1264695) has the molecular formula C27H26N2OS and a molecular weight of 426.59 g/mol. Its IUPAC name is (6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1264695
Molecular FormulaC27H26N2OS
Molecular Weight426.59 g/mol
Exact Mass426.18
IUPAC Name(6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCSc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C27H26N2OS/c1-17-7-9-18(10-8-17)20-15-24-26(25(30)16-20)27(19-11-13-21(31-2)14-12-19)29-23-6-4-3-5-22(23)28-24/h3-14,20,27-29H,15-16H2,1-2H3/t20-,27-/m0/s1
InChIKeyRBQJCXIQDJZMJG-DCFHFQCYSA-N
XLogP6.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038060
9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587
(6R,9S)-9-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088676
(6R,9R)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1493187
9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063202
(6S,9S)-6-(2-fluorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264621
(6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1011861
[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 4234759
N-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
CID 2940105
(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
(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
(6S,9R)-6-(2-iodophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40938989

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1264695) is (6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CSc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1.
What is the InChIKey of (6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is RBQJCXIQDJZMJG-DCFHFQCYSA-N. The full InChI is InChI=1S/C27H26N2OS/c1-17-7-9-18(10-8-17)20-15-24-26(25(30)16-20)27(19-11-13-21(31-2)14-12-19)29-23-6-4-3-5-22(23)28-24/h3-14,20,27-29H,15-16H2,1-2H3/t20-,27-/m0/s1.
What are the key properties of (6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 426.59 g/mol, XLogP of 6.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1264695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).