(1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C20H24FNO2 — CID 57109380

IUPAC(1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C(=C)[C@@H](F)[C@@]2(C)C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H24FNO2/c1-10-17(24)16(22)14-5-4-11-12-6-7-15(23)19(12,2)9-8-13(11)20(14,3)18(10)21/h4-5,11-14,18,22H,1,6-9H2,2-3H3/b22-16-/t11-,12-,13-,14?,18+,19-,20+/m0/s1
InChIKeyPHVWJFLVMAGHKZ-RFFDGNOJSA-N
MW329.42 g/mol
LogP3.69
Rot. Bonds

About (1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57109380) has the molecular formula C20H24FNO2 and a molecular weight of 329.42 g/mol. Its IUPAC name is (1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID57109380
Molecular FormulaC20H24FNO2
Molecular Weight329.42 g/mol
Exact Mass329.18
IUPAC Name(1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C(=C)[C@@H](F)[C@@]2(C)C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H24FNO2/c1-10-17(24)16(22)14-5-4-11-12-6-7-15(23)19(12,2)9-8-13(11)20(14,3)18(10)21/h4-5,11-14,18,22H,1,6-9H2,2-3H3/b22-16-/t11-,12-,13-,14?,18+,19-,20+/m0/s1
InChIKeyPHVWJFLVMAGHKZ-RFFDGNOJSA-N
XLogP3.69
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 44356163
17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 44356316
17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 44356348
progesterone-20-(O-methyloxime)
CID 9577162
Progesterone 20-oxime
CID 12019760
(17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 44356349
(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 90838626
(8R,9S,10S,13S,14S)-4-amino-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 9839967
(8R,9S,10S,13S,14S)-4-amino-2-fluoro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 22859488
4-Amino-2-fluoro-androsta-1,4,6-triene-3,17-dione
CID 54090695
(6S,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 54369106
(6R,8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57008433

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 57109380) is (1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is [H]/N=C1\C(=O)C(=C)[C@@H](F)[C@@]2(C)C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is PHVWJFLVMAGHKZ-RFFDGNOJSA-N. The full InChI is InChI=1S/C20H24FNO2/c1-10-17(24)16(22)14-5-4-11-12-6-7-15(23)19(12,2)9-8-13(11)20(14,3)18(10)21/h4-5,11-14,18,22H,1,6-9H2,2-3H3/b22-16-/t11-,12-,13-,14?,18+,19-,20+/m0/s1.
What are the key properties of (1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 329.42 g/mol, XLogP of 3.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57109380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).