8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione

C20H27NO2 — CID 77405243

IUPAC8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione
SMILESCN1CCC2(C)C(=CC1=O)CCC1C3C=CC(=O)C3(C)CCC12
InChIInChI=1S/C20H27NO2/c1-19-10-11-21(3)18(23)12-13(19)4-5-14-15-6-7-17(22)20(15,2)9-8-16(14)19/h6-7,12,14-16H,4-5,8-11H2,1-3H3
InChIKeyLLJIILAURXPLGR-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.36
Rot. Bonds

About 8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione

8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione (PubChem CID 77405243) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione.

Molecular Properties

Compound Name8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione
PubChem CID77405243
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione
SMILESCN1CCC2(C)C(=CC1=O)CCC1C3C=CC(=O)C3(C)CCC12
InChIInChI=1S/C20H27NO2/c1-19-10-11-21(3)18(23)12-13(19)4-5-14-15-6-7-17(22)20(15,2)9-8-16(14)19/h6-7,12,14-16H,4-5,8-11H2,1-3H3
InChIKeyLLJIILAURXPLGR-UHFFFAOYSA-N
XLogP3.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione with MolForge

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Related Compounds

(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125027877
(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
(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 155667354
(8R,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 54293074
(8R,9R,10R,13S,14S)-16-bromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 68524629
(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269
(8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 57349361
(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-prop-2-enyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydronaphtho[2,1-f]quinolin-8-one
CID 139065420
(4aR,4bS,6aS,7S,10aS,10bR)-6a-ethyl-7-hydroxy-4a-methyl-4,4b,5,6,7,8,10a,10b,11,12-decahydro-3H-chrysen-2-one
CID 11449856
(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 54418754

Frequently Asked Questions

What is the IUPAC name of 8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione?
The IUPAC name of 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) is 8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione.
What is the SMILES notation for 8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione?
The canonical SMILES for 8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione is CN1CCC2(C)C(=CC1=O)CCC1C3C=CC(=O)C3(C)CCC12.
What is the InChIKey of 8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione?
The InChIKey is LLJIILAURXPLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-19-10-11-21(3)18(23)12-13(19)4-5-14-15-6-7-17(22)20(15,2)9-8-16(14)19/h6-7,12,14-16H,4-5,8-11H2,1-3H3.
What are the key properties of 8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione?
8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione has a molecular weight of 313.44 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione is sourced from PubChem (CID 77405243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).