3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide

C22H28FNO2 — CID 137354613

IUPAC3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide
SMILESCNC(=O)CCC1CC(=O)[C@@]2(C)CCC3c4cccc(F)c4CCC3C12
InChIInChI=1S/C22H28FNO2/c1-22-11-10-15-14-4-3-5-18(23)16(14)7-8-17(15)21(22)13(12-19(22)25)6-9-20(26)24-2/h3-5,13,15,17,21H,6-12H2,1-2H3,(H,24,26)/t13?,15?,17?,21?,22-/m1/s1
InChIKeyOCFYRRDUUCNGGL-MYBXWVEFSA-N
MW357.47 g/mol
LogP4.00
Rot. Bonds3

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

3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide (PubChem CID 137354613) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is 3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide
PubChem CID137354613
Molecular FormulaC22H28FNO2
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Name3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide
SMILESCNC(=O)CCC1CC(=O)[C@@]2(C)CCC3c4cccc(F)c4CCC3C12
InChIInChI=1S/C22H28FNO2/c1-22-11-10-15-14-4-3-5-18(23)16(14)7-8-17(15)21(22)13(12-19(22)25)6-9-20(26)24-2/h3-5,13,15,17,21H,6-12H2,1-2H3,(H,24,26)/t13?,15?,17?,21?,22-/m1/s1
InChIKeyOCFYRRDUUCNGGL-MYBXWVEFSA-N
XLogP4.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide with MolForge

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Related Compounds

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CID 118739127
2-(6-Fluoro-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)-N-methylacetamide
CID 118740891
2-(6-Fluoro-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)-N,N-dimethylacetamide
CID 118741143
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 122190107
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]cyclopentanecarboxamide
CID 122190108
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-cyclopentylacetamide
CID 122190109
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 171344432
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 171349841
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 171352108
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 171357817
3-Aminoethylestrone
CID 44152144

Frequently Asked Questions

What is the IUPAC name of 3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide?
The IUPAC name of 3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide (CID 137354613) is 3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide?
The canonical SMILES for 3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide is CNC(=O)CCC1CC(=O)[C@@]2(C)CCC3c4cccc(F)c4CCC3C12.
What is the InChIKey of 3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide?
The InChIKey is OCFYRRDUUCNGGL-MYBXWVEFSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-22-11-10-15-14-4-3-5-18(23)16(14)7-8-17(15)21(22)13(12-19(22)25)6-9-20(26)24-2/h3-5,13,15,17,21H,6-12H2,1-2H3,(H,24,26)/t13?,15?,17?,21?,22-/m1/s1.
What are the key properties of 3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide?
3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide has a molecular weight of 357.47 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide is sourced from PubChem (CID 137354613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).