N-[3-(4-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 174212594
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[3-(4-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)c1cc(F)ccn1)C/C2=N\O
InChIInChI=1S/C33H36FN3O3/c1-33-15-12-23-22-7-3-2-6-20(22)10-11-25(23)31(33)27(19-30(33)37-40)24(28-18-21(34)13-16-35-28)14-17-36-32(39)26-8-4-5-9-29(26)38/h2-9,13,16,18,23-25,27,31,38,40H,10-12,14-15,17,19H2,1H3,(H,36,39)/b37-30+/t23?,24?,25?,27?,31?,33-/m1/s1
InChIKeyHVVXDNFKDOVBKQ-DSVFOVIBSA-N
MW541.67 g/mol
LogP6.44
Rot. Bonds6
About N-[3-(4-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-(4-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 174212594) has the molecular formula C33H36FN3O3 and a molecular weight of 541.67 g/mol. Its IUPAC name is N-[3-(4-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 Name | N-[3-(4-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 | 174212594 |
| Molecular Formula | C33H36FN3O3 |
| Molecular Weight | 541.67 g/mol |
| Exact Mass | 541.27 |
| IUPAC Name | N-[3-(4-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 |
| SMILES | C[C@]12CCC3c4ccccc4CCC3C1C(C(CCNC(=O)c1ccccc1O)c1cc(F)ccn1)C/C2=N\O |
| InChI | InChI=1S/C33H36FN3O3/c1-33-15-12-23-22-7-3-2-6-20(22)10-11-25(23)31(33)27(19-30(33)37-40)24(28-18-21(34)13-16-35-28)14-17-36-32(39)26-8-4-5-9-29(26)38/h2-9,13,16,18,23-25,27,31,38,40H,10-12,14-15,17,19H2,1H3,(H,36,39)/b37-30+/t23?,24?,25?,27?,31?,33-/m1/s1 |
| InChIKey | HVVXDNFKDOVBKQ-DSVFOVIBSA-N |
| XLogP | 6.44 |
| TPSA | 94.81 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 40 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 541.67 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[3-(4-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-(4-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 174212594) is N-[3-(4-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-(4-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-(4-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)c1cc(F)ccn1)C/C2=N\O.
What is the InChIKey of N-[3-(4-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 HVVXDNFKDOVBKQ-DSVFOVIBSA-N. The full InChI is InChI=1S/C33H36FN3O3/c1-33-15-12-23-22-7-3-2-6-20(22)10-11-25(23)31(33)27(19-30(33)37-40)24(28-18-21(34)13-16-35-28)14-17-36-32(39)26-8-4-5-9-29(26)38/h2-9,13,16,18,23-25,27,31,38,40H,10-12,14-15,17,19H2,1H3,(H,36,39)/b37-30+/t23?,24?,25?,27?,31?,33-/m1/s1.
What are the key properties of N-[3-(4-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-(4-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-(4-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 174212594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 174212594 — identifiers, structure, computed properties (public domain)
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