[3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone

C23H16F6N2O2 — CID 87300340

IUPAC[3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOc2nccc(-c3ccccc3)c2C1
InChIInChI=1S/C23H16F6N2O2/c24-22(25,26)16-10-15(11-17(12-16)23(27,28)29)21(32)31-8-9-33-20-19(13-31)18(6-7-30-20)14-4-2-1-3-5-14/h1-7,10-12H,8-9,13H2
InChIKeyZXPPACUREWWIJX-UHFFFAOYSA-N
MW466.38 g/mol
LogP5.82
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone

[3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone (PubChem CID 87300340) has the molecular formula C23H16F6N2O2 and a molecular weight of 466.38 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone
PubChem CID87300340
Molecular FormulaC23H16F6N2O2
Molecular Weight466.38 g/mol
Exact Mass466.11
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOc2nccc(-c3ccccc3)c2C1
InChIInChI=1S/C23H16F6N2O2/c24-22(25,26)16-10-15(11-17(12-16)23(27,28)29)21(32)31-8-9-33-20-19(13-31)18(6-7-30-20)14-4-2-1-3-5-14/h1-7,10-12H,8-9,13H2
InChIKeyZXPPACUREWWIJX-UHFFFAOYSA-N
XLogP5.82
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone 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 [3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone (CID 87300340) is [3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOc2nccc(-c3ccccc3)c2C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone?
The InChIKey is ZXPPACUREWWIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N2O2/c24-22(25,26)16-10-15(11-17(12-16)23(27,28)29)21(32)31-8-9-33-20-19(13-31)18(6-7-30-20)14-4-2-1-3-5-14/h1-7,10-12H,8-9,13H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone?
[3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone has a molecular weight of 466.38 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone is sourced from PubChem (CID 87300340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).