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

C20H20N2O — CID 1257195

IUPAC(6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESC[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccccc1
InChIInChI=1S/C20H20N2O/c1-13-11-17-19(18(23)12-13)20(14-7-3-2-4-8-14)22-16-10-6-5-9-15(16)21-17/h2-10,13,20-22H,11-12H2,1H3/t13-,20+/m1/s1
InChIKeyLFCHRQPHDAUMER-XCLFUZPHSA-N
MW304.39 g/mol
LogP4.52
Rot. Bonds1

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

(6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1257195) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is (6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1257195
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name(6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESC[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccccc1
InChIInChI=1S/C20H20N2O/c1-13-11-17-19(18(23)12-13)20(14-7-3-2-4-8-14)22-16-10-6-5-9-15(16)21-17/h2-10,13,20-22H,11-12H2,1H3/t13-,20+/m1/s1
InChIKeyLFCHRQPHDAUMER-XCLFUZPHSA-N
XLogP4.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587
9-[4-(dimethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 175653156
(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
(6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038060
9-(4-chlorophenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064533
(6R,9S)-9-phenyl-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038080
(6R,9R)-9-(4-methoxyphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1366346
9-phenyl-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3713196
(6R,9S)-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357979
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
6-(3-methylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2884205
methyl 4-[(6R,9S)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1038826

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1257195) is (6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is C[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccccc1.
What is the InChIKey of (6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LFCHRQPHDAUMER-XCLFUZPHSA-N. The full InChI is InChI=1S/C20H20N2O/c1-13-11-17-19(18(23)12-13)20(14-7-3-2-4-8-14)22-16-10-6-5-9-15(16)21-17/h2-10,13,20-22H,11-12H2,1H3/t13-,20+/m1/s1.
What are the key properties of (6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 304.39 g/mol, XLogP of 4.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1257195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).