(4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one

C19H22N2O — CID 40528192

IUPAC(4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccccc2)CC2=C1C=N[C@H]1CCCC[C@H]1N2
InChIInChI=1S/C19H22N2O/c22-19-11-14(13-6-2-1-3-7-13)10-18-15(19)12-20-16-8-4-5-9-17(16)21-18/h1-3,6-7,12,14,16-17,21H,4-5,8-11H2/t14-,16-,17+/m0/s1
InChIKeyAKAHZRRYBXXUFV-BHYGNILZSA-N
MW294.40 g/mol
LogP3.37
Rot. Bonds1

About (4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one

(4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 40528192) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID40528192
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccccc2)CC2=C1C=N[C@H]1CCCC[C@H]1N2
InChIInChI=1S/C19H22N2O/c22-19-11-14(13-6-2-1-3-7-13)10-18-15(19)12-20-16-8-4-5-9-17(16)21-18/h1-3,6-7,12,14,16-17,21H,4-5,8-11H2/t14-,16-,17+/m0/s1
InChIKeyAKAHZRRYBXXUFV-BHYGNILZSA-N
XLogP3.37
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(4aS,9S,11aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51412140
(4aS,9R,11aS)-9-(4-methoxyphenyl)-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40528178
(4aR,9S,11aS)-9-methyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
CID 124678191
2-methylidene-5-phenylcyclohexane-1,3-dione
CID 54567672
(4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene
CID 10994977
(5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine
CID 11138846
(4R,7S)-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 872442
7-phenyl-1,6,7,8-tetrahydroquinoline-4,5-dione
CID 18317774
2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one
CID 136800587
(5aS,9aR)-2-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine
CID 28688807
6-phenyl-6,7-dihydro-5H-quinolin-8-one
CID 12036201
(6R)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one
CID 7340088

Frequently Asked Questions

What is the IUPAC name of (4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one (CID 40528192) is (4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@@H](c2ccccc2)CC2=C1C=N[C@H]1CCCC[C@H]1N2.
What is the InChIKey of (4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is AKAHZRRYBXXUFV-BHYGNILZSA-N. The full InChI is InChI=1S/C19H22N2O/c22-19-11-14(13-6-2-1-3-7-13)10-18-15(19)12-20-16-8-4-5-9-17(16)21-18/h1-3,6-7,12,14,16-17,21H,4-5,8-11H2/t14-,16-,17+/m0/s1.
What are the key properties of (4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one?
(4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 294.40 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40528192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).