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

C21H22N2O — CID 7342622

IUPAC(6S,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1)C2
InChIInChI=1S/C21H22N2O/c1-2-16-21-19(23-18-11-7-6-10-17(18)22-16)12-15(13-20(21)24)14-8-4-3-5-9-14/h3-11,15-16,22-23H,2,12-13H2,1H3/t15-,16-/m0/s1
InChIKeyAWTPOZOKWNQLSD-HOTGVXAUSA-N
MW318.42 g/mol
LogP4.70
Rot. Bonds2

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

(6S,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7342622) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is (6S,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID7342622
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name(6S,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1)C2
InChIInChI=1S/C21H22N2O/c1-2-16-21-19(23-18-11-7-6-10-17(18)22-16)12-15(13-20(21)24)14-8-4-3-5-9-14/h3-11,15-16,22-23H,2,12-13H2,1H3/t15-,16-/m0/s1
InChIKeyAWTPOZOKWNQLSD-HOTGVXAUSA-N
XLogP4.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(6R,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7342621
(6S,9R)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7342624
9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587
(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 126476556
(6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038060
6-(3-methylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2884205
9-(4-ethylphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062113
(6R,9S)-9-phenyl-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038080
9-(4-chlorophenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064533
(6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093234
9-phenyl-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3713196

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7342622) is (6S,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CC[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1)C2.
What is the InChIKey of (6S,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is AWTPOZOKWNQLSD-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H22N2O/c1-2-16-21-19(23-18-11-7-6-10-17(18)22-16)12-15(13-20(21)24)14-8-4-3-5-9-14/h3-11,15-16,22-23H,2,12-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of (6S,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 318.42 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7342622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).