(13R,17S)-4-fluoro-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-prop-1-ynyl-1,2-dihydropyridine

C28H33FN2 — CID 145492806

About (13R,17S)-4-fluoro-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-prop-1-ynyl-1,2-dihydropyridine

(13R,17S)-4-fluoro-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-prop-1-ynyl-1,2-dihydropyridine (PubChem CID 145492806) has the molecular formula C28H33FN2 and a molecular weight of 416.58 g/mol. Its IUPAC name is (13R,17S)-4-fluoro-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-prop-1-ynyl-1,2-dihydropyridine.

Molecular Properties

• Compound Name: (13R,17S)-4-fluoro-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-prop-1-ynyl-1,2-dihydropyridine
• PubChem CID: 145492806
• Molecular Formula: C28H33FN2
• Molecular Weight: 416.58 g/mol
• Exact Mass: 416.26
• IUPAC Name: (13R,17S)-4-fluoro-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-prop-1-ynyl-1,2-dihydropyridine
• SMILES: CC#CC1=CCNC=C1.C[C@H]1CCC2C3CCc4c(ccc(C#N)c4F)C3CC[C@@]21C
• InChI: InChI=1S/C20H24FN.C8H9N/c1-12-3-8-18-16-6-7-17-14(5-4-13(11-22)19(17)21)15(16)9-10-20(12,18)2;1-2-3-8-4-6-9-7-5-8/h4-5,12,15-16,18H,3,6-10H2,1-2H3;4-6,9H,7H2,1H3/t12-,15?,16?,18?,20+;/m0./s1
• InChIKey: XBZLIIFPEBJSKO-XDDYWECKSA-N
• XLogP: 6.24
• TPSA: 35.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.58
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13R,17S)-4-fluoro-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-prop-1-ynyl-1,2-dihydropyridine?

The IUPAC name of (13R,17S)-4-fluoro-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-prop-1-ynyl-1,2-dihydropyridine (CID 145492806) is (13R,17S)-4-fluoro-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-prop-1-ynyl-1,2-dihydropyridine.

What is the SMILES notation for (13R,17S)-4-fluoro-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-prop-1-ynyl-1,2-dihydropyridine?

The canonical SMILES for (13R,17S)-4-fluoro-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-prop-1-ynyl-1,2-dihydropyridine is CC#CC1=CCNC=C1.C[C@H]1CCC2C3CCc4c(ccc(C#N)c4F)C3CC[C@@]21C.

What is the InChIKey of (13R,17S)-4-fluoro-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-prop-1-ynyl-1,2-dihydropyridine?

The InChIKey is XBZLIIFPEBJSKO-XDDYWECKSA-N. The full InChI is InChI=1S/C20H24FN.C8H9N/c1-12-3-8-18-16-6-7-17-14(5-4-13(11-22)19(17)21)15(16)9-10-20(12,18)2;1-2-3-8-4-6-9-7-5-8/h4-5,12,15-16,18H,3,6-10H2,1-2H3;4-6,9H,7H2,1H3/t12-,15?,16?,18?,20+;/m0./s1.

What are the key properties of (13R,17S)-4-fluoro-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-prop-1-ynyl-1,2-dihydropyridine?

(13R,17S)-4-fluoro-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-prop-1-ynyl-1,2-dihydropyridine has a molecular weight of 416.58 g/mol, XLogP of 6.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,17S)-4-fluoro-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-prop-1-ynyl-1,2-dihydropyridine is sourced from PubChem (CID 145492806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).