(3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one

C23H29N3O — CID 57384142

IUPAC(3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one
SMILESCN1CC[C@@]2(C)C(=CC1=O)CC[C@H]1C3=CC=C(n4ccnc4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C23H29N3O/c1-22-10-12-25(3)21(27)14-16(22)4-5-17-18-6-7-20(26-13-11-24-15-26)23(18,2)9-8-19(17)22/h6-7,11,13-15,17,19H,4-5,8-10,12H2,1-3H3/t17-,19-,22-,23-/m0/s1
InChIKeyRCCPQAGENZTWKC-UJFGGOPNSA-N
MW363.50 g/mol
LogP4.29
Rot. Bonds1

About (3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one

(3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one (PubChem CID 57384142) has the molecular formula C23H29N3O and a molecular weight of 363.50 g/mol. Its IUPAC name is (3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one.

Molecular Properties

Compound Name(3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one
PubChem CID57384142
Molecular FormulaC23H29N3O
Molecular Weight363.50 g/mol
Exact Mass363.23
IUPAC Name(3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one
SMILESCN1CC[C@@]2(C)C(=CC1=O)CC[C@H]1C3=CC=C(n4ccnc4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C23H29N3O/c1-22-10-12-25(3)21(27)14-16(22)4-5-17-18-6-7-20(26-13-11-24-15-26)23(18,2)9-8-19(17)22/h6-7,11,13-15,17,19H,4-5,8-10,12H2,1-3H3/t17-,19-,22-,23-/m0/s1
InChIKeyRCCPQAGENZTWKC-UJFGGOPNSA-N
XLogP4.29
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one with MolForge

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Related Compounds

1-(10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole
CID 123220454
17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 77405377
1-[(3R,8R,9S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl]imidazole
CID 123258720
8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione
CID 77405243
17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
CID 77405515
(8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
CID 157260383
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole
CID 77405674
(1S,2R,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-8,14-dien-5-one;(1S,2R,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-8,14-dien-6-one
CID 159143516
(8R,9S,10R,13R)-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 7158347
10,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-3-one
CID 77405765
(8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 11233476
(1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate
CID 139084255

Frequently Asked Questions

What is the IUPAC name of (3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one?
The IUPAC name of (3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one (CID 57384142) is (3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one.
What is the SMILES notation for (3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one?
The canonical SMILES for (3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one is CN1CC[C@@]2(C)C(=CC1=O)CC[C@H]1C3=CC=C(n4ccnc4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one?
The InChIKey is RCCPQAGENZTWKC-UJFGGOPNSA-N. The full InChI is InChI=1S/C23H29N3O/c1-22-10-12-25(3)21(27)14-16(22)4-5-17-18-6-7-20(26-13-11-24-15-26)23(18,2)9-8-19(17)22/h6-7,11,13-15,17,19H,4-5,8-10,12H2,1-3H3/t17-,19-,22-,23-/m0/s1.
What are the key properties of (3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one?
(3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one has a molecular weight of 363.50 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one is sourced from PubChem (CID 57384142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).