3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)prop-2-enamide

C26H27F2N3O2 — CID 176869489

IUPAC3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)prop-2-enamide
SMILESC[C@]12CCC3c4cccc(F)c4CCC3C1C(C=CC(=O)Nc1ccc(F)cn1)C/C2=N\O
InChIInChI=1S/C26H27F2N3O2/c1-26-12-11-18-17-3-2-4-21(28)19(17)7-8-20(18)25(26)15(13-22(26)31-33)5-10-24(32)30-23-9-6-16(27)14-29-23/h2-6,9-10,14-15,18,20,25,33H,7-8,11-13H2,1H3,(H,29,30,32)/b10-5?,31-22+/t15?,18?,20?,25?,26-/m1/s1
InChIKeyMOEDCQZFIKNPQL-DYTFGKMESA-N
MW451.52 g/mol
LogP5.47
Rot. Bonds3

About 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)prop-2-enamide

3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)prop-2-enamide (PubChem CID 176869489) has the molecular formula C26H27F2N3O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)prop-2-enamide
PubChem CID176869489
Molecular FormulaC26H27F2N3O2
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)prop-2-enamide
SMILESC[C@]12CCC3c4cccc(F)c4CCC3C1C(C=CC(=O)Nc1ccc(F)cn1)C/C2=N\O
InChIInChI=1S/C26H27F2N3O2/c1-26-12-11-18-17-3-2-4-21(28)19(17)7-8-20(18)25(26)15(13-22(26)31-33)5-10-24(32)30-23-9-6-16(27)14-29-23/h2-6,9-10,14-15,18,20,25,33H,7-8,11-13H2,1H3,(H,29,30,32)/b10-5?,31-22+/t15?,18?,20?,25?,26-/m1/s1
InChIKeyMOEDCQZFIKNPQL-DYTFGKMESA-N
XLogP5.47
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)prop-2-enamide?
The IUPAC name of 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)prop-2-enamide (CID 176869489) is 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)prop-2-enamide.
What is the SMILES notation for 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)prop-2-enamide?
The canonical SMILES for 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)prop-2-enamide is C[C@]12CCC3c4cccc(F)c4CCC3C1C(C=CC(=O)Nc1ccc(F)cn1)C/C2=N\O.
What is the InChIKey of 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)prop-2-enamide?
The InChIKey is MOEDCQZFIKNPQL-DYTFGKMESA-N. The full InChI is InChI=1S/C26H27F2N3O2/c1-26-12-11-18-17-3-2-4-21(28)19(17)7-8-20(18)25(26)15(13-22(26)31-33)5-10-24(32)30-23-9-6-16(27)14-29-23/h2-6,9-10,14-15,18,20,25,33H,7-8,11-13H2,1H3,(H,29,30,32)/b10-5?,31-22+/t15?,18?,20?,25?,26-/m1/s1.
What are the key properties of 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)prop-2-enamide?
3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)prop-2-enamide has a molecular weight of 451.52 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)prop-2-enamide is sourced from PubChem (CID 176869489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).