(3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one

C23H31N3O — CID 57384139

IUPAC(3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one
SMILESCc1cn(C2=CC[C@H]3[C@@H]4CCC5=CC(=O)NCC[C@]5(C)[C@H]4CC[C@]23C)cn1
InChIInChI=1S/C23H31N3O/c1-15-13-26(14-25-15)20-7-6-18-17-5-4-16-12-21(27)24-11-10-22(16,2)19(17)8-9-23(18,20)3/h7,12-14,17-19H,4-6,8-11H2,1-3H3,(H,24,27)/t17-,18-,19-,22-,23-/m0/s1
InChIKeyKKEGUUIHRPSAQY-PTRTWWQBSA-N
MW365.52 g/mol
LogP4.33
Rot. Bonds1

About (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one

(3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one (PubChem CID 57384139) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one.

Molecular Properties

Compound Name(3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one
PubChem CID57384139
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name(3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one
SMILESCc1cn(C2=CC[C@H]3[C@@H]4CCC5=CC(=O)NCC[C@]5(C)[C@H]4CC[C@]23C)cn1
InChIInChI=1S/C23H31N3O/c1-15-13-26(14-25-15)20-7-6-18-17-5-4-16-12-21(27)24-11-10-22(16,2)19(17)8-9-23(18,20)3/h7,12-14,17-19H,4-6,8-11H2,1-3H3,(H,24,27)/t17-,18-,19-,22-,23-/m0/s1
InChIKeyKKEGUUIHRPSAQY-PTRTWWQBSA-N
XLogP4.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one with MolForge

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Related Compounds

(1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 53311922
(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
(1S,2S,8S,11R,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadeca-12,14-dien-6-one
CID 57384652
(3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-10a,12a-dimethyl-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one
CID 68086694
(3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3,3a,3b,4,5,9,10,10b,11,12-decahydroindeno[4,5-i][3]benzazepin-7-one
CID 68086703
(3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-10a,12a-dimethyl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one
CID 68087207
(3bR,10aR,10bS,12aS)-1-imidazol-1-yl-10a,12a-dimethyl-4,5,8,9,10,10b,11,12-octahydro-3bH-indeno[4,5-i][3]benzazepin-7-one
CID 68087316
N-[(3R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 89817146
N-[(3R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]cyclopropanecarboxamide
CID 89817148
N-[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]imidazole-1-carboxamide
CID 172461647
(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
CID 53311840
(1S,2R,8R,11R,16S)-15-imidazol-1-yl-2,16-dimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadeca-12,14-dien-5-one
CID 57384653

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one?
The IUPAC name of (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one (CID 57384139) is (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one.
What is the SMILES notation for (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one?
The canonical SMILES for (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one is Cc1cn(C2=CC[C@H]3[C@@H]4CCC5=CC(=O)NCC[C@]5(C)[C@H]4CC[C@]23C)cn1.
What is the InChIKey of (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one?
The InChIKey is KKEGUUIHRPSAQY-PTRTWWQBSA-N. The full InChI is InChI=1S/C23H31N3O/c1-15-13-26(14-25-15)20-7-6-18-17-5-4-16-12-21(27)24-11-10-22(16,2)19(17)8-9-23(18,20)3/h7,12-14,17-19H,4-6,8-11H2,1-3H3,(H,24,27)/t17-,18-,19-,22-,23-/m0/s1.
What are the key properties of (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one?
(3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one has a molecular weight of 365.52 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(4-methylimidazol-1-yl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one is sourced from PubChem (CID 57384139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).