(8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

C19H22FNO2 — CID 57123722

IUPAC(8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C=C[C@@]2(C)C1C(F)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H22FNO2/c1-18-7-5-12-10(11(18)3-4-15(18)23)9-13(20)16-17(21)14(22)6-8-19(12,16)2/h6,8-12,16,21H,3-5,7H2,1-2H3/b21-17+/t10-,11-,12-,16?,18-,19+/m0/s1
InChIKeyTVMHVCJCEBWPNE-LDWQSCHZSA-N
MW315.39 g/mol
LogP3.65
Rot. Bonds

About (8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57123722) has the molecular formula C19H22FNO2 and a molecular weight of 315.39 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID57123722
Molecular FormulaC19H22FNO2
Molecular Weight315.39 g/mol
Exact Mass315.16
IUPAC Name(8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C=C[C@@]2(C)C1C(F)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H22FNO2/c1-18-7-5-12-10(11(18)3-4-15(18)23)9-13(20)16-17(21)14(22)6-8-19(12,16)2/h6,8-12,16,21H,3-5,7H2,1-2H3/b21-17+/t10-,11-,12-,16?,18-,19+/m0/s1
InChIKeyTVMHVCJCEBWPNE-LDWQSCHZSA-N
XLogP3.65
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.65
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'}

Analyze (8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(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,10R,13S,14S)-4-amino-6-fluoro-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
CID 53697457
4-Amino-2-fluoro-androsta-1,4,6-triene-3,17-dione
CID 54090695
(8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
CID 54350831
(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
(1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 57014725
(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57034399
(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
CID 57035918
(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
CID 57053437
(7S,8R,9S,10R,13S,14S)-7-(fluoromethyl)-4-imino-10,13-dimethyl-6-methylidene-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 57064257
(8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
CID 57079765
(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 57086408

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57123722) is (8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is [H]/N=C1\C(=O)C=C[C@@]2(C)C1C(F)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is TVMHVCJCEBWPNE-LDWQSCHZSA-N. The full InChI is InChI=1S/C19H22FNO2/c1-18-7-5-12-10(11(18)3-4-15(18)23)9-13(20)16-17(21)14(22)6-8-19(12,16)2/h6,8-12,16,21H,3-5,7H2,1-2H3/b21-17+/t10-,11-,12-,16?,18-,19+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 315.39 g/mol, XLogP of 3.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57123722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).