N-(4-fluoro-2-pyridinyl)-4-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide

C27H32FN3O2 — CID 154999171

About N-(4-fluoro-2-pyridinyl)-4-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide

N-(4-fluoro-2-pyridinyl)-4-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide (PubChem CID 154999171) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is N-(4-fluoro-2-pyridinyl)-4-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide.

Molecular Properties

• Compound Name: N-(4-fluoro-2-pyridinyl)-4-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
• PubChem CID: 154999171
• Molecular Formula: C27H32FN3O2
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.25
• IUPAC Name: N-(4-fluoro-2-pyridinyl)-4-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
• SMILES: C[C@]12CCC3c4ccccc4CCC3C1C(CCCC(=O)Nc1cc(F)ccn1)C/C2=N\O
• InChI: InChI=1S/C27H32FN3O2/c1-27-13-11-21-20-7-3-2-5-17(20)9-10-22(21)26(27)18(15-23(27)31-33)6-4-8-25(32)30-24-16-19(28)12-14-29-24/h2-3,5,7,12,14,16,18,21-22,26,33H,4,6,8-11,13,15H2,1H3,(H,29,30,32)/b31-23+/t18?,21?,22?,26?,27-/m1/s1
• InChIKey: WUYOLJIDYFOELL-FIIJFBTMSA-N
• XLogP: 5.94
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-pyridinyl)-4-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide?

The IUPAC name of N-(4-fluoro-2-pyridinyl)-4-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide (CID 154999171) is N-(4-fluoro-2-pyridinyl)-4-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide.

What is the SMILES notation for N-(4-fluoro-2-pyridinyl)-4-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide?

The canonical SMILES for N-(4-fluoro-2-pyridinyl)-4-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide is C[C@]12CCC3c4ccccc4CCC3C1C(CCCC(=O)Nc1cc(F)ccn1)C/C2=N\O.

What is the InChIKey of N-(4-fluoro-2-pyridinyl)-4-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide?

The InChIKey is WUYOLJIDYFOELL-FIIJFBTMSA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-27-13-11-21-20-7-3-2-5-17(20)9-10-22(21)26(27)18(15-23(27)31-33)6-4-8-25(32)30-24-16-19(28)12-14-29-24/h2-3,5,7,12,14,16,18,21-22,26,33H,4,6,8-11,13,15H2,1H3,(H,29,30,32)/b31-23+/t18?,21?,22?,26?,27-/m1/s1.

What are the key properties of N-(4-fluoro-2-pyridinyl)-4-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide?

N-(4-fluoro-2-pyridinyl)-4-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide has a molecular weight of 449.57 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-2-pyridinyl)-4-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide is sourced from PubChem (CID 154999171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).