4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(3-fluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine

C24H19F7N2O — CID 87299152

IUPAC4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(3-fluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine
SMILESCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOc2nccc(-c3cccc(F)c3)c2C1
InChIInChI=1S/C24H19F7N2O/c1-14(16-9-17(23(26,27)28)12-18(10-16)24(29,30)31)33-7-8-34-22-21(13-33)20(5-6-32-22)15-3-2-4-19(25)11-15/h2-6,9-12,14H,7-8,13H2,1H3
InChIKeyNLRBZVVTWIFXCT-UHFFFAOYSA-N
MW484.42 g/mol
LogP6.88
Rot. Bonds3

About 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(3-fluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine

4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(3-fluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine (PubChem CID 87299152) has the molecular formula C24H19F7N2O and a molecular weight of 484.42 g/mol. Its IUPAC name is 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(3-fluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine.

Molecular Properties

Compound Name4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(3-fluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine
PubChem CID87299152
Molecular FormulaC24H19F7N2O
Molecular Weight484.42 g/mol
Exact Mass484.14
IUPAC Name4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(3-fluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine
SMILESCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOc2nccc(-c3cccc(F)c3)c2C1
InChIInChI=1S/C24H19F7N2O/c1-14(16-9-17(23(26,27)28)12-18(10-16)24(29,30)31)33-7-8-34-22-21(13-33)20(5-6-32-22)15-3-2-4-19(25)11-15/h2-6,9-12,14H,7-8,13H2,1H3
InChIKeyNLRBZVVTWIFXCT-UHFFFAOYSA-N
XLogP6.88
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(3-fluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine 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 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(3-fluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine?
The IUPAC name of 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(3-fluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine (CID 87299152) is 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(3-fluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine.
What is the SMILES notation for 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(3-fluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine?
The canonical SMILES for 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(3-fluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine is CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOc2nccc(-c3cccc(F)c3)c2C1.
What is the InChIKey of 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(3-fluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine?
The InChIKey is NLRBZVVTWIFXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F7N2O/c1-14(16-9-17(23(26,27)28)12-18(10-16)24(29,30)31)33-7-8-34-22-21(13-33)20(5-6-32-22)15-3-2-4-19(25)11-15/h2-6,9-12,14H,7-8,13H2,1H3.
What are the key properties of 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(3-fluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine?
4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(3-fluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine has a molecular weight of 484.42 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(3-fluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine is sourced from PubChem (CID 87299152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).