(3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one

C18H23NO2 — CID 163547663

IUPAC(3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one
SMILESC[C@]12CC[C@@H]3C4=CC=NC(O)C=C4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H23NO2/c1-18-8-6-13-12-7-9-19-17(21)10-11(12)2-3-14(13)15(18)4-5-16(18)20/h7,9-10,13-15,17,21H,2-6,8H2,1H3/t13-,14-,15+,17?,18+/m1/s1
InChIKeyFGKPYAOEIKQDEW-AUVIEDASSA-N
MW285.39 g/mol
LogP3.05
Rot. Bonds

About (3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one

(3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one (PubChem CID 163547663) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one.

Molecular Properties

Compound Name(3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one
PubChem CID163547663
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one
SMILESC[C@]12CC[C@@H]3C4=CC=NC(O)C=C4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H23NO2/c1-18-8-6-13-12-7-9-19-17(21)10-11(12)2-3-14(13)15(18)4-5-16(18)20/h7,9-10,13-15,17,21H,2-6,8H2,1H3/t13-,14-,15+,17?,18+/m1/s1
InChIKeyFGKPYAOEIKQDEW-AUVIEDASSA-N
XLogP3.05
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one with MolForge

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Related Compounds

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CID 70357100
(8R,9S,13S,14S)-3-hydroxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthren-17-one
CID 54201892
(8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione
CID 22211774
(8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22809806
(3S,8R,9R,10R,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7107315
CID 57413325
CID 57413325
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(8R,9S,13S,14S)-3-hydroxy-13-methyl-4-trimethylsilyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23265589
(8R,9R,13S,14R)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 126968552
(2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one
CID 11954105
(8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 154246822
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one?
The IUPAC name of (3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one (CID 163547663) is (3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one.
What is the SMILES notation for (3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one?
The canonical SMILES for (3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one is C[C@]12CC[C@@H]3C4=CC=NC(O)C=C4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one?
The InChIKey is FGKPYAOEIKQDEW-AUVIEDASSA-N. The full InChI is InChI=1S/C18H23NO2/c1-18-8-6-13-12-7-9-19-17(21)10-11(12)2-3-14(13)15(18)4-5-16(18)20/h7,9-10,13-15,17,21H,2-6,8H2,1H3/t13-,14-,15+,17?,18+/m1/s1.
What are the key properties of (3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one?
(3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one has a molecular weight of 285.39 g/mol, XLogP of 3.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one is sourced from PubChem (CID 163547663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).