(6R,9S)-3-methyl-9-phenyl-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C24H22N2OS — CID 1369787

IUPAC(6R,9S)-3-methyl-9-phenyl-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)N[C@@H](c1cccs1)C1=C(C[C@H](c3ccccc3)CC1=O)N2
InChIInChI=1S/C24H22N2OS/c1-15-9-10-18-19(12-15)26-24(22-8-5-11-28-22)23-20(25-18)13-17(14-21(23)27)16-6-3-2-4-7-16/h2-12,17,24-26H,13-14H2,1H3/t17-,24-/m0/s1
InChIKeyUFPYOCJELMMWDZ-XDHUDOTRSA-N
MW386.52 g/mol
LogP6.04
Rot. Bonds2

About (6R,9S)-3-methyl-9-phenyl-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9S)-3-methyl-9-phenyl-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1369787) has the molecular formula C24H22N2OS and a molecular weight of 386.52 g/mol. Its IUPAC name is (6R,9S)-3-methyl-9-phenyl-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-3-methyl-9-phenyl-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1369787
Molecular FormulaC24H22N2OS
Molecular Weight386.52 g/mol
Exact Mass386.15
IUPAC Name(6R,9S)-3-methyl-9-phenyl-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)N[C@@H](c1cccs1)C1=C(C[C@H](c3ccccc3)CC1=O)N2
InChIInChI=1S/C24H22N2OS/c1-15-9-10-18-19(12-15)26-24(22-8-5-11-28-22)23-20(25-18)13-17(14-21(23)27)16-6-3-2-4-7-16/h2-12,17,24-26H,13-14H2,1H3/t17-,24-/m0/s1
InChIKeyUFPYOCJELMMWDZ-XDHUDOTRSA-N
XLogP6.04
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R,9S)-3-methyl-9-phenyl-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S,9R)-6-(furan-2-yl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1369761
(6S,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140510
(6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140509
3-methyl-9-phenyl-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6737714
6-(3-methylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2884205
9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587
(6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7095608
9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3418559
6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3260571
(6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1073846
(6R,9S)-6-(4-hydroxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1094350
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140494

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-3-methyl-9-phenyl-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9S)-3-methyl-9-phenyl-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1369787) is (6R,9S)-3-methyl-9-phenyl-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9S)-3-methyl-9-phenyl-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-3-methyl-9-phenyl-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc2c(c1)N[C@@H](c1cccs1)C1=C(C[C@H](c3ccccc3)CC1=O)N2.
What is the InChIKey of (6R,9S)-3-methyl-9-phenyl-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is UFPYOCJELMMWDZ-XDHUDOTRSA-N. The full InChI is InChI=1S/C24H22N2OS/c1-15-9-10-18-19(12-15)26-24(22-8-5-11-28-22)23-20(25-18)13-17(14-21(23)27)16-6-3-2-4-7-16/h2-12,17,24-26H,13-14H2,1H3/t17-,24-/m0/s1.
What are the key properties of (6R,9S)-3-methyl-9-phenyl-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-3-methyl-9-phenyl-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 386.52 g/mol, XLogP of 6.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-3-methyl-9-phenyl-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1369787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).