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-morpholin-4-yl-2-pyridinyl)propanamide

C30H37FN4O3 — CID 137355333

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-morpholin-4-yl-2-pyridinyl)propanamide
SMILESC[C@]12CCC3c4ccc(F)cc4CCC3C1C(CCC(=O)Nc1ccc(N3CCOCC3)cn1)C/C2=N\O
InChIInChI=1S/C30H37FN4O3/c1-30-11-10-24-23-7-4-21(31)16-19(23)2-6-25(24)29(30)20(17-26(30)34-37)3-9-28(36)33-27-8-5-22(18-32-27)35-12-14-38-15-13-35/h4-5,7-8,16,18,20,24-25,29,37H,2-3,6,9-15,17H2,1H3,(H,32,33,36)/b34-26+/t20?,24?,25?,29?,30-/m1/s1
InChIKeyHKJZMEOLFZNHDQ-VHALIRQXSA-N
MW520.65 g/mol
LogP5.39
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-morpholin-4-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-morpholin-4-yl-2-pyridinyl)propanamide (PubChem CID 137355333) has the molecular formula C30H37FN4O3 and a molecular weight of 520.65 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-morpholin-4-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-morpholin-4-yl-2-pyridinyl)propanamide
PubChem CID137355333
Molecular FormulaC30H37FN4O3
Molecular Weight520.65 g/mol
Exact Mass520.28
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-morpholin-4-yl-2-pyridinyl)propanamide
SMILESC[C@]12CCC3c4ccc(F)cc4CCC3C1C(CCC(=O)Nc1ccc(N3CCOCC3)cn1)C/C2=N\O
InChIInChI=1S/C30H37FN4O3/c1-30-11-10-24-23-7-4-21(31)16-19(23)2-6-25(24)29(30)20(17-26(30)34-37)3-9-28(36)33-27-8-5-22(18-32-27)35-12-14-38-15-13-35/h4-5,7-8,16,18,20,24-25,29,37H,2-3,6,9-15,17H2,1H3,(H,32,33,36)/b34-26+/t20?,24?,25?,29?,30-/m1/s1
InChIKeyHKJZMEOLFZNHDQ-VHALIRQXSA-N
XLogP5.39
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 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-morpholin-4-yl-2-pyridinyl)propanamide with MolForge

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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-morpholin-4-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-morpholin-4-yl-2-pyridinyl)propanamide (CID 137355333) 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-morpholin-4-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-morpholin-4-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-morpholin-4-yl-2-pyridinyl)propanamide is C[C@]12CCC3c4ccc(F)cc4CCC3C1C(CCC(=O)Nc1ccc(N3CCOCC3)cn1)C/C2=N\O.
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-morpholin-4-yl-2-pyridinyl)propanamide?
The InChIKey is HKJZMEOLFZNHDQ-VHALIRQXSA-N. The full InChI is InChI=1S/C30H37FN4O3/c1-30-11-10-24-23-7-4-21(31)16-19(23)2-6-25(24)29(30)20(17-26(30)34-37)3-9-28(36)33-27-8-5-22(18-32-27)35-12-14-38-15-13-35/h4-5,7-8,16,18,20,24-25,29,37H,2-3,6,9-15,17H2,1H3,(H,32,33,36)/b34-26+/t20?,24?,25?,29?,30-/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-morpholin-4-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-morpholin-4-yl-2-pyridinyl)propanamide has a molecular weight of 520.65 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-morpholin-4-yl-2-pyridinyl)propanamide is sourced from PubChem (CID 137355333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).