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

C26H23ClN2OS — CID 7088676

IUPAC(6R,9S)-9-(4-chlorophenyl)-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(Cl)cc2)C3)cc1
InChIInChI=1S/C26H23ClN2OS/c1-31-20-12-8-17(9-13-20)26-25-23(28-21-4-2-3-5-22(21)29-26)14-18(15-24(25)30)16-6-10-19(27)11-7-16/h2-13,18,26,28-29H,14-15H2,1H3/t18-,26+/m0/s1
InChIKeyDYIZXSBIONMLTR-HFJWLAOPSA-N
MW447.00 g/mol
LogP7.04
Rot. Bonds3

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

(6R,9S)-9-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7088676) has the molecular formula C26H23ClN2OS and a molecular weight of 447.00 g/mol. Its IUPAC name is (6R,9S)-9-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-9-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID7088676
Molecular FormulaC26H23ClN2OS
Molecular Weight447.00 g/mol
Exact Mass446.12
IUPAC Name(6R,9S)-9-(4-chlorophenyl)-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(Cl)cc2)C3)cc1
InChIInChI=1S/C26H23ClN2OS/c1-31-20-12-8-17(9-13-20)26-25-23(28-21-4-2-3-5-22(21)29-26)14-18(15-24(25)30)16-6-10-19(27)11-7-16/h2-13,18,26,28-29H,14-15H2,1H3/t18-,26+/m0/s1
InChIKeyDYIZXSBIONMLTR-HFJWLAOPSA-N
XLogP7.04
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.00
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
(6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264695
9-(4-chlorophenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064533
(6R,9R)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1493187
(6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084355
9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063202
(6S,9S)-9-(4-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088684
9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061417
(6R,9S)-6-(2-chlorophenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088849
(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
(6R,9R)-9-(2-chloro-6-fluorophenyl)-6-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40822578

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-9-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9S)-9-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7088676) is (6R,9S)-9-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9S)-9-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-9-(4-chlorophenyl)-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(Cl)cc2)C3)cc1.
What is the InChIKey of (6R,9S)-9-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is DYIZXSBIONMLTR-HFJWLAOPSA-N. The full InChI is InChI=1S/C26H23ClN2OS/c1-31-20-12-8-17(9-13-20)26-25-23(28-21-4-2-3-5-22(21)29-26)14-18(15-24(25)30)16-6-10-19(27)11-7-16/h2-13,18,26,28-29H,14-15H2,1H3/t18-,26+/m0/s1.
What are the key properties of (6R,9S)-9-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-9-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 447.00 g/mol, XLogP of 7.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-9-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7088676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).