3-[(13S,15S,16Z)-4-fluoro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide

C28H31FN2O4 — CID 156790141

IUPAC3-[(13S,15S,16Z)-4-fluoro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide
SMILESCOc1ccc(NC(=O)CCC2/C(=C/O)C(=O)[C@@]3(C)CCC4c5cccc(F)c5CCC4C23)nc1
InChIInChI=1S/C28H31FN2O4/c1-28-13-12-18-17-4-3-5-23(29)19(17)7-8-20(18)26(28)21(22(15-32)27(28)34)9-11-25(33)31-24-10-6-16(35-2)14-30-24/h3-6,10,14-15,18,20-21,26,32H,7-9,11-13H2,1-2H3,(H,30,31,33)/b22-15-/t18?,20?,21?,26?,28-/m0/s1
InChIKeyGKOGHHBJCXZUEE-SQBMRUDNSA-N
MW478.56 g/mol
LogP5.35
Rot. Bonds5

About 3-[(13S,15S,16Z)-4-fluoro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide

3-[(13S,15S,16Z)-4-fluoro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide (PubChem CID 156790141) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is 3-[(13S,15S,16Z)-4-fluoro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[(13S,15S,16Z)-4-fluoro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide
PubChem CID156790141
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC Name3-[(13S,15S,16Z)-4-fluoro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide
SMILESCOc1ccc(NC(=O)CCC2/C(=C/O)C(=O)[C@@]3(C)CCC4c5cccc(F)c5CCC4C23)nc1
InChIInChI=1S/C28H31FN2O4/c1-28-13-12-18-17-4-3-5-23(29)19(17)7-8-20(18)26(28)21(22(15-32)27(28)34)9-11-25(33)31-24-10-6-16(35-2)14-30-24/h3-6,10,14-15,18,20-21,26,32H,7-9,11-13H2,1-2H3,(H,30,31,33)/b22-15-/t18?,20?,21?,26?,28-/m0/s1
InChIKeyGKOGHHBJCXZUEE-SQBMRUDNSA-N
XLogP5.35
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(13S,15S,16Z)-4-fluoro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide?
The IUPAC name of 3-[(13S,15S,16Z)-4-fluoro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide (CID 156790141) is 3-[(13S,15S,16Z)-4-fluoro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[(13S,15S,16Z)-4-fluoro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide?
The canonical SMILES for 3-[(13S,15S,16Z)-4-fluoro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide is COc1ccc(NC(=O)CCC2/C(=C/O)C(=O)[C@@]3(C)CCC4c5cccc(F)c5CCC4C23)nc1.
What is the InChIKey of 3-[(13S,15S,16Z)-4-fluoro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide?
The InChIKey is GKOGHHBJCXZUEE-SQBMRUDNSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-28-13-12-18-17-4-3-5-23(29)19(17)7-8-20(18)26(28)21(22(15-32)27(28)34)9-11-25(33)31-24-10-6-16(35-2)14-30-24/h3-6,10,14-15,18,20-21,26,32H,7-9,11-13H2,1-2H3,(H,30,31,33)/b22-15-/t18?,20?,21?,26?,28-/m0/s1.
What are the key properties of 3-[(13S,15S,16Z)-4-fluoro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide?
3-[(13S,15S,16Z)-4-fluoro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide has a molecular weight of 478.56 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(13S,15S,16Z)-4-fluoro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide is sourced from PubChem (CID 156790141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).