(9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one

C28H34F3NO3 — CID 158303102

IUPAC(9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
SMILESCc1ccc(CC(=O)C2CCC3C4CNC5=CC(=O)CC[C@]5(C)C4CC[C@]23C)c(OC(F)(F)F)c1
InChIInChI=1S/C28H34F3NO3/c1-16-4-5-17(24(12-16)35-28(29,30)31)13-23(34)22-7-6-20-19-15-32-25-14-18(33)8-10-27(25,3)21(19)9-11-26(20,22)2/h4-5,12,14,19-22,32H,6-11,13,15H2,1-3H3/t19?,20?,21?,22?,26-,27+/m0/s1
InChIKeyQLRBLMLJWFVNHD-IOHPNBQBSA-N
MW489.58 g/mol
LogP5.92
Rot. Bonds4

About (9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one

(9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one (PubChem CID 158303102) has the molecular formula C28H34F3NO3 and a molecular weight of 489.58 g/mol. Its IUPAC name is (9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one.

Molecular Properties

Compound Name(9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
PubChem CID158303102
Molecular FormulaC28H34F3NO3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name(9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
SMILESCc1ccc(CC(=O)C2CCC3C4CNC5=CC(=O)CC[C@]5(C)C4CC[C@]23C)c(OC(F)(F)F)c1
InChIInChI=1S/C28H34F3NO3/c1-16-4-5-17(24(12-16)35-28(29,30)31)13-23(34)22-7-6-20-19-15-32-25-14-18(33)8-10-27(25,3)21(19)9-11-26(20,22)2/h4-5,12,14,19-22,32H,6-11,13,15H2,1-3H3/t19?,20?,21?,22?,26-,27+/m0/s1
InChIKeyQLRBLMLJWFVNHD-IOHPNBQBSA-N
XLogP5.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N,N-di(propan-2-yl)-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67640725
(3aS,3bS,9aR,9bR,11aS)-N,9a,11a-trimethyl-7-oxo-N-(2-phenylethyl)-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67790440
N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 85110571
(1S,3aS,3bS,9aR,9bS,11aS)-N-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 22881202
(1S,3aS,3bS,9aR,9bS,11aS)-N-cyclohexyl-N-(4-methoxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67653448
(3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67640367
(9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 176941740
(1S,3aS,3bS,9aR,9bS,11aS)-N-(4-chlorophenyl)-N-cyclopentyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67652355
(3aS,3bS,9aR,9bR,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67614899
N-(3-tert-butylphenyl)-6,11-dimethyl-14-oxo-17-azatetracyclo[8.8.0.02,6.011,16]octadec-15-ene-5-carboxamide
CID 145393520
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029

Frequently Asked Questions

What is the IUPAC name of (9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The IUPAC name of (9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one (CID 158303102) is (9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one.
What is the SMILES notation for (9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The canonical SMILES for (9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one is Cc1ccc(CC(=O)C2CCC3C4CNC5=CC(=O)CC[C@]5(C)C4CC[C@]23C)c(OC(F)(F)F)c1.
What is the InChIKey of (9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The InChIKey is QLRBLMLJWFVNHD-IOHPNBQBSA-N. The full InChI is InChI=1S/C28H34F3NO3/c1-16-4-5-17(24(12-16)35-28(29,30)31)13-23(34)22-7-6-20-19-15-32-25-14-18(33)8-10-27(25,3)21(19)9-11-26(20,22)2/h4-5,12,14,19-22,32H,6-11,13,15H2,1-3H3/t19?,20?,21?,22?,26-,27+/m0/s1.
What are the key properties of (9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
(9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one has a molecular weight of 489.58 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one is sourced from PubChem (CID 158303102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).