3-[(13S,15R,17E)-3-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-propan-2-yl-2-pyridinyl)propanamide

C29H36FN3O2 — CID 137355092

IUPAC3-[(13S,15R,17E)-3-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-propan-2-yl-2-pyridinyl)propanamide
SMILESCC(C)c1ccc(NC(=O)CCC2C/C(=N\O)[C@@]3(C)CCC4c5ccc(F)cc5CCC4C23)nc1
InChIInChI=1S/C29H36FN3O2/c1-17(2)20-5-10-26(31-16-20)32-27(34)11-6-19-15-25(33-35)29(3)13-12-23-22-9-7-21(30)14-18(22)4-8-24(23)28(19)29/h5,7,9-10,14,16-17,19,23-24,28,35H,4,6,8,11-13,15H2,1-3H3,(H,31,32,34)/b33-25+/t19?,23?,24?,28?,29-/m1/s1
InChIKeyVKBSIXLLFWLWAA-UUMVIIPBSA-N
MW477.62 g/mol
LogP6.68
Rot. Bonds5

About 3-[(13S,15R,17E)-3-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-propan-2-yl-2-pyridinyl)propanamide

3-[(13S,15R,17E)-3-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-propan-2-yl-2-pyridinyl)propanamide (PubChem CID 137355092) has the molecular formula C29H36FN3O2 and a molecular weight of 477.62 g/mol. Its IUPAC name is 3-[(13S,15R,17E)-3-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-propan-2-yl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[(13S,15R,17E)-3-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-propan-2-yl-2-pyridinyl)propanamide
PubChem CID137355092
Molecular FormulaC29H36FN3O2
Molecular Weight477.62 g/mol
Exact Mass477.28
IUPAC Name3-[(13S,15R,17E)-3-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-propan-2-yl-2-pyridinyl)propanamide
SMILESCC(C)c1ccc(NC(=O)CCC2C/C(=N\O)[C@@]3(C)CCC4c5ccc(F)cc5CCC4C23)nc1
InChIInChI=1S/C29H36FN3O2/c1-17(2)20-5-10-26(31-16-20)32-27(34)11-6-19-15-25(33-35)29(3)13-12-23-22-9-7-21(30)14-18(22)4-8-24(23)28(19)29/h5,7,9-10,14,16-17,19,23-24,28,35H,4,6,8,11-13,15H2,1-3H3,(H,31,32,34)/b33-25+/t19?,23?,24?,28?,29-/m1/s1
InChIKeyVKBSIXLLFWLWAA-UUMVIIPBSA-N
XLogP6.68
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.62
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(13S,15R,17E)-3-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-propan-2-yl-2-pyridinyl)propanamide?
The IUPAC name of 3-[(13S,15R,17E)-3-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-propan-2-yl-2-pyridinyl)propanamide (CID 137355092) is 3-[(13S,15R,17E)-3-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-propan-2-yl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[(13S,15R,17E)-3-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-propan-2-yl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[(13S,15R,17E)-3-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-propan-2-yl-2-pyridinyl)propanamide is CC(C)c1ccc(NC(=O)CCC2C/C(=N\O)[C@@]3(C)CCC4c5ccc(F)cc5CCC4C23)nc1.
What is the InChIKey of 3-[(13S,15R,17E)-3-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-propan-2-yl-2-pyridinyl)propanamide?
The InChIKey is VKBSIXLLFWLWAA-UUMVIIPBSA-N. The full InChI is InChI=1S/C29H36FN3O2/c1-17(2)20-5-10-26(31-16-20)32-27(34)11-6-19-15-25(33-35)29(3)13-12-23-22-9-7-21(30)14-18(22)4-8-24(23)28(19)29/h5,7,9-10,14,16-17,19,23-24,28,35H,4,6,8,11-13,15H2,1-3H3,(H,31,32,34)/b33-25+/t19?,23?,24?,28?,29-/m1/s1.
What are the key properties of 3-[(13S,15R,17E)-3-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-propan-2-yl-2-pyridinyl)propanamide?
3-[(13S,15R,17E)-3-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-propan-2-yl-2-pyridinyl)propanamide has a molecular weight of 477.62 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(13S,15R,17E)-3-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-propan-2-yl-2-pyridinyl)propanamide is sourced from PubChem (CID 137355092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).