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

C27H37F2N3O2 — CID 123788454

IUPAC2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC12CCC3C4CCC(O)(CF)CC4CCC3C1CCC2C(=O)CN1NNc2cc(F)ccc21
InChIInChI=1S/C27H37F2N3O2/c1-26-10-8-19-18-9-11-27(34,15-28)13-16(18)2-4-20(19)21(26)5-6-22(26)25(33)14-32-24-7-3-17(29)12-23(24)30-31-32/h3,7,12,16,18-22,30-31,34H,2,4-6,8-11,13-15H2,1H3
InChIKeyFRCLHCNCTBYKOY-UHFFFAOYSA-N
MW473.61 g/mol
LogP5.02
Rot. Bonds4

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

2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 123788454) has the molecular formula C27H37F2N3O2 and a molecular weight of 473.61 g/mol. Its IUPAC name is 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID123788454
Molecular FormulaC27H37F2N3O2
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Name2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC12CCC3C4CCC(O)(CF)CC4CCC3C1CCC2C(=O)CN1NNc2cc(F)ccc21
InChIInChI=1S/C27H37F2N3O2/c1-26-10-8-19-18-9-11-27(34,15-28)13-16(18)2-4-20(19)21(26)5-6-22(26)25(33)14-32-24-7-3-17(29)12-23(24)30-31-32/h3,7,12,16,18-22,30-31,34H,2,4-6,8-11,13-15H2,1H3
InChIKeyFRCLHCNCTBYKOY-UHFFFAOYSA-N
XLogP5.02
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 123788454) is 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC12CCC3C4CCC(O)(CF)CC4CCC3C1CCC2C(=O)CN1NNc2cc(F)ccc21.
What is the InChIKey of 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is FRCLHCNCTBYKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N3O2/c1-26-10-8-19-18-9-11-27(34,15-28)13-16(18)2-4-20(19)21(26)5-6-22(26)25(33)14-32-24-7-3-17(29)12-23(24)30-31-32/h3,7,12,16,18-22,30-31,34H,2,4-6,8-11,13-15H2,1H3.
What are the key properties of 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 473.61 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 123788454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).