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

C20H24N2O2 — CID 51412140

IUPAC(4aS,9S,11aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)N[C@@H]2CCCC[C@@H]2N=C3)cc1
InChIInChI=1S/C20H24N2O2/c1-24-15-8-6-13(7-9-15)14-10-19-16(20(23)11-14)12-21-17-4-2-3-5-18(17)22-19/h6-9,12,14,17-18,22H,2-5,10-11H2,1H3/t14-,17-,18+/m0/s1
InChIKeyRQMOCZNTBGZAAL-JCGIZDLHSA-N
MW324.42 g/mol
LogP3.38
Rot. Bonds2

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

(4aS,9S,11aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 51412140) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (4aS,9S,11aR)-9-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID51412140
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(4aS,9S,11aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)N[C@@H]2CCCC[C@@H]2N=C3)cc1
InChIInChI=1S/C20H24N2O2/c1-24-15-8-6-13(7-9-15)14-10-19-16(20(23)11-14)12-21-17-4-2-3-5-18(17)22-19/h6-9,12,14,17-18,22H,2-5,10-11H2,1H3/t14-,17-,18+/m0/s1
InChIKeyRQMOCZNTBGZAAL-JCGIZDLHSA-N
XLogP3.38
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,9S,11aR)-9-(4-methoxyphenyl)-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,9R,11aS)-9-(4-methoxyphenyl)-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40528178
(4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40528192
3-(4-methoxyphenyl)cyclopentan-1-one
CID 14090910
(6R)-6-(4-methoxyphenyl)-1,5,6,7-tetrahydroindazol-4-one
CID 7306559
bromomethane;1-cyclopentyl-4-methoxybenzene
CID 160663013
(4S,7R)-4-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645206
(6R,9R)-9-(4-methoxyphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1366346
(6R,9S)-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357979
(6R,9S)-6-(2,6-difluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140268
cyclopentyl 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864901
1-cyclohexyl-4-(4-methoxyphenyl)benzene;ethene
CID 144983864
(4R,7S)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645214

Frequently Asked Questions

What is the IUPAC name of (4aS,9S,11aR)-9-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one (CID 51412140) is (4aS,9S,11aR)-9-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@@H]2CC(=O)C3=C(C2)N[C@@H]2CCCC[C@@H]2N=C3)cc1.
What is the InChIKey of (4aS,9S,11aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is RQMOCZNTBGZAAL-JCGIZDLHSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-24-15-8-6-13(7-9-15)14-10-19-16(20(23)11-14)12-21-17-4-2-3-5-18(17)22-19/h6-9,12,14,17-18,22H,2-5,10-11H2,1H3/t14-,17-,18+/m0/s1.
What are the key properties of (4aS,9S,11aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one?
(4aS,9S,11aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 324.42 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9S,11aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 51412140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).