2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

C25H37FN2O — CID 145065193

IUPAC2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)Cn4cnc(F)c4)CCC32)C1
InChIInChI=1S/C25H37FN2O/c1-16-8-10-24(2)17(12-16)4-5-18-19-6-7-21(25(19,3)11-9-20(18)24)22(29)13-28-14-23(26)27-15-28/h14-21H,4-13H2,1-3H3
InChIKeyARVNTLDBLAPGKU-UHFFFAOYSA-N
MW400.58 g/mol
LogP5.89
Rot. Bonds3

About 2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 145065193) has the molecular formula C25H37FN2O and a molecular weight of 400.58 g/mol. Its IUPAC name is 2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

Compound Name2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID145065193
Molecular FormulaC25H37FN2O
Molecular Weight400.58 g/mol
Exact Mass400.29
IUPAC Name2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)Cn4cnc(F)c4)CCC32)C1
InChIInChI=1S/C25H37FN2O/c1-16-8-10-24(2)17(12-16)4-5-18-19-6-7-21(25(19,3)11-9-20(18)24)22(29)13-28-14-23(26)27-15-28/h14-21H,4-13H2,1-3H3
InChIKeyARVNTLDBLAPGKU-UHFFFAOYSA-N
XLogP5.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The IUPAC name of 2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (CID 145065193) is 2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.
What is the SMILES notation for 2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The canonical SMILES for 2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is CC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)Cn4cnc(F)c4)CCC32)C1.
What is the InChIKey of 2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The InChIKey is ARVNTLDBLAPGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN2O/c1-16-8-10-24(2)17(12-16)4-5-18-19-6-7-21(25(19,3)11-9-20(18)24)22(29)13-28-14-23(26)27-15-28/h14-21H,4-13H2,1-3H3.
What are the key properties of 2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 400.58 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 145065193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).