(13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile

C19H20FNO — CID 71032181

IUPAC(13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
SMILESC[C@]12CCC3c4ccc(C#N)c(F)c4CCC3C1CCC2=O
InChIInChI=1S/C19H20FNO/c1-19-9-8-13-12-3-2-11(10-21)18(20)15(12)5-4-14(13)16(19)6-7-17(19)22/h2-3,13-14,16H,4-9H2,1H3/t13?,14?,16?,19-/m0/s1
InChIKeyAROAPVQBXUBMFX-RYCRIANLSA-N
MW297.37 g/mol
LogP4.12
Rot. Bonds

About (13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile

(13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile (PubChem CID 71032181) has the molecular formula C19H20FNO and a molecular weight of 297.37 g/mol. Its IUPAC name is (13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile.

Molecular Properties

Compound Name(13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
PubChem CID71032181
Molecular FormulaC19H20FNO
Molecular Weight297.37 g/mol
Exact Mass297.15
IUPAC Name(13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
SMILESC[C@]12CCC3c4ccc(C#N)c(F)c4CCC3C1CCC2=O
InChIInChI=1S/C19H20FNO/c1-19-9-8-13-12-3-2-11(10-21)18(20)15(12)5-4-14(13)16(19)6-7-17(19)22/h2-3,13-14,16H,4-9H2,1H3/t13?,14?,16?,19-/m0/s1
InChIKeyAROAPVQBXUBMFX-RYCRIANLSA-N
XLogP4.12
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile 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

(13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile
CID 118889279
(8S,9S,13S,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 92968894
(8S,9R,13R,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 92968895
(8R,9S,13S,14S)-3-hydroxy-13-methyl-4-trimethylsilyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23265589
(8R,9R,13S,14R)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 126968552
(13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
CID 71032182
13-methyl-3,4-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 634767
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl](211At)astatine-211
CID 166025844
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(8R,9S,13S,14R)-3-(hydroxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 129437989
(18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one
CID 58665738
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187

Frequently Asked Questions

What is the IUPAC name of (13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile?
The IUPAC name of (13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile (CID 71032181) is (13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile.
What is the SMILES notation for (13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile?
The canonical SMILES for (13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile is C[C@]12CCC3c4ccc(C#N)c(F)c4CCC3C1CCC2=O.
What is the InChIKey of (13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile?
The InChIKey is AROAPVQBXUBMFX-RYCRIANLSA-N. The full InChI is InChI=1S/C19H20FNO/c1-19-9-8-13-12-3-2-11(10-21)18(20)15(12)5-4-14(13)16(19)6-7-17(19)22/h2-3,13-14,16H,4-9H2,1H3/t13?,14?,16?,19-/m0/s1.
What are the key properties of (13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile?
(13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile has a molecular weight of 297.37 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile is sourced from PubChem (CID 71032181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).