(3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one

C19H28FNO — CID 57093584

IUPAC(3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CN=C3C(CF)C(=O)CC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C19H28FNO/c1-18-7-3-4-14(18)13-11-21-17-12(10-20)16(22)6-9-19(17,2)15(13)5-8-18/h12-15H,3-11H2,1-2H3/t12?,13-,14-,15+,18-,19+/m0/s1
InChIKeyMAPIFAYGZRKXDR-KRZOTQTISA-N
MW305.44 g/mol
LogP4.23
Rot. Bonds1

About (3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one

(3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one (PubChem CID 57093584) has the molecular formula C19H28FNO and a molecular weight of 305.44 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
PubChem CID57093584
Molecular FormulaC19H28FNO
Molecular Weight305.44 g/mol
Exact Mass305.22
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CN=C3C(CF)C(=O)CC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C19H28FNO/c1-18-7-3-4-14(18)13-11-21-17-12(10-20)16(22)6-9-19(17,2)15(13)5-8-18/h12-15H,3-11H2,1-2H3/t12?,13-,14-,15+,18-,19+/m0/s1
InChIKeyMAPIFAYGZRKXDR-KRZOTQTISA-N
XLogP4.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,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

(10S,13S)-16-fluoro-3-imino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 68057351
(5S,10S,13S,16R)-16-fluoro-3-imino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 68057684
(10S,13S)-15-fluoro-3-imino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 89903514
(10S,13S)-11-fluoro-3-imino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 89903559
16-Fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 123761118
(5S,10R,13S,16R)-16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 144320152
(5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 146631245
(1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione
CID 134836060
1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one
CID 10776396
(10S,13S)-12,16-difluoro-10,13-dimethyl-3-methylimino-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-11,17-dione
CID 144320137
(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-((S)-6-methylheptan-2-yl)-3,3a,3b,4,5,8,9,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[i]phenanthridin-7(2H)-one
CID 53777140
(1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-((R)-6-methylheptan-2-yl)-3,3a,3b,4,5,8,9,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[i]phenanthridin-7(2H)-one
CID 54118554

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one (CID 57093584) is (3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one is C[C@@]12CCC[C@H]1[C@@H]1CN=C3C(CF)C(=O)CC[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The InChIKey is MAPIFAYGZRKXDR-KRZOTQTISA-N. The full InChI is InChI=1S/C19H28FNO/c1-18-7-3-4-14(18)13-11-21-17-12(10-20)16(22)6-9-19(17,2)15(13)5-8-18/h12-15H,3-11H2,1-2H3/t12?,13-,14-,15+,18-,19+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
(3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one has a molecular weight of 305.44 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-6-(fluoromethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one is sourced from PubChem (CID 57093584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).