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

C33H36FN3O3 — CID 174212096

IUPACN-[3-(3-fluoro-2-pyridinyl)-3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide
SMILESC[C@]12CCC3c4ccccc4CCC3C1C(C(CCNC(=O)c1ccccc1O)c1ncccc1F)C/C2=N\O
InChIInChI=1S/C33H36FN3O3/c1-33-16-14-22-21-8-3-2-7-20(21)12-13-23(22)30(33)26(19-29(33)37-40)24(31-27(34)10-6-17-35-31)15-18-36-32(39)25-9-4-5-11-28(25)38/h2-11,17,22-24,26,30,38,40H,12-16,18-19H2,1H3,(H,36,39)/b37-29+/t22?,23?,24?,26?,30?,33-/m1/s1
InChIKeyLWYOVUJLJITGIU-VKQAFDQHSA-N
MW541.67 g/mol
LogP6.44
Rot. Bonds6

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

N-[3-(3-fluoro-2-pyridinyl)-3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide (PubChem CID 174212096) has the molecular formula C33H36FN3O3 and a molecular weight of 541.67 g/mol. Its IUPAC name is N-[3-(3-fluoro-2-pyridinyl)-3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-(3-fluoro-2-pyridinyl)-3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide
PubChem CID174212096
Molecular FormulaC33H36FN3O3
Molecular Weight541.67 g/mol
Exact Mass541.27
IUPAC NameN-[3-(3-fluoro-2-pyridinyl)-3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide
SMILESC[C@]12CCC3c4ccccc4CCC3C1C(C(CCNC(=O)c1ccccc1O)c1ncccc1F)C/C2=N\O
InChIInChI=1S/C33H36FN3O3/c1-33-16-14-22-21-8-3-2-7-20(21)12-13-23(22)30(33)26(19-29(33)37-40)24(31-27(34)10-6-17-35-31)15-18-36-32(39)25-9-4-5-11-28(25)38/h2-11,17,22-24,26,30,38,40H,12-16,18-19H2,1H3,(H,36,39)/b37-29+/t22?,23?,24?,26?,30?,33-/m1/s1
InChIKeyLWYOVUJLJITGIU-VKQAFDQHSA-N
XLogP6.44
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[3-(3-fluoro-2-pyridinyl)-3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-(3-fluoro-2-pyridinyl)-3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide (CID 174212096) is N-[3-(3-fluoro-2-pyridinyl)-3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-(3-fluoro-2-pyridinyl)-3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-(3-fluoro-2-pyridinyl)-3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide is C[C@]12CCC3c4ccccc4CCC3C1C(C(CCNC(=O)c1ccccc1O)c1ncccc1F)C/C2=N\O.
What is the InChIKey of N-[3-(3-fluoro-2-pyridinyl)-3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide?
The InChIKey is LWYOVUJLJITGIU-VKQAFDQHSA-N. The full InChI is InChI=1S/C33H36FN3O3/c1-33-16-14-22-21-8-3-2-7-20(21)12-13-23(22)30(33)26(19-29(33)37-40)24(31-27(34)10-6-17-35-31)15-18-36-32(39)25-9-4-5-11-28(25)38/h2-11,17,22-24,26,30,38,40H,12-16,18-19H2,1H3,(H,36,39)/b37-29+/t22?,23?,24?,26?,30?,33-/m1/s1.
What are the key properties of N-[3-(3-fluoro-2-pyridinyl)-3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide?
N-[3-(3-fluoro-2-pyridinyl)-3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide has a molecular weight of 541.67 g/mol, XLogP of 6.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluoro-2-pyridinyl)-3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide is sourced from PubChem (CID 174212096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).