N-[3-(5-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 174210574

IUPACN-[3-(5-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)c1ccc(F)cn1)C/C2=N\O
InChIInChI=1S/C33H36FN3O3/c1-33-16-14-23-22-7-3-2-6-20(22)10-12-25(23)31(33)27(18-30(33)37-40)24(28-13-11-21(34)19-36-28)15-17-35-32(39)26-8-4-5-9-29(26)38/h2-9,11,13,19,23-25,27,31,38,40H,10,12,14-18H2,1H3,(H,35,39)/b37-30+/t23?,24?,25?,27?,31?,33-/m1/s1
InChIKeyIUMZTYLEOLZOMI-DSVFOVIBSA-N
MW541.67 g/mol
LogP6.44
Rot. Bonds6

About N-[3-(5-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-(5-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 174210574) has the molecular formula C33H36FN3O3 and a molecular weight of 541.67 g/mol. Its IUPAC name is N-[3-(5-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-(5-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 CID174210574
Molecular FormulaC33H36FN3O3
Molecular Weight541.67 g/mol
Exact Mass541.27
IUPAC NameN-[3-(5-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)c1ccc(F)cn1)C/C2=N\O
InChIInChI=1S/C33H36FN3O3/c1-33-16-14-23-22-7-3-2-6-20(22)10-12-25(23)31(33)27(18-30(33)37-40)24(28-13-11-21(34)19-36-28)15-17-35-32(39)26-8-4-5-9-29(26)38/h2-9,11,13,19,23-25,27,31,38,40H,10,12,14-18H2,1H3,(H,35,39)/b37-30+/t23?,24?,25?,27?,31?,33-/m1/s1
InChIKeyIUMZTYLEOLZOMI-DSVFOVIBSA-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-(5-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-(5-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 174210574) is N-[3-(5-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-(5-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-(5-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)c1ccc(F)cn1)C/C2=N\O.
What is the InChIKey of N-[3-(5-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 IUMZTYLEOLZOMI-DSVFOVIBSA-N. The full InChI is InChI=1S/C33H36FN3O3/c1-33-16-14-23-22-7-3-2-6-20(22)10-12-25(23)31(33)27(18-30(33)37-40)24(28-13-11-21(34)19-36-28)15-17-35-32(39)26-8-4-5-9-29(26)38/h2-9,11,13,19,23-25,27,31,38,40H,10,12,14-18H2,1H3,(H,35,39)/b37-30+/t23?,24?,25?,27?,31?,33-/m1/s1.
What are the key properties of N-[3-(5-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-(5-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-(5-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 174210574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).