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

C25H20F6N2O2 — CID 87300108

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)propan-1-one
SMILESO=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOc2nccc(-c3ccccc3)c2C1
InChIInChI=1S/C25H20F6N2O2/c26-24(27,28)18-12-16(13-19(14-18)25(29,30)31)6-7-22(34)33-10-11-35-23-21(15-33)20(8-9-32-23)17-4-2-1-3-5-17/h1-5,8-9,12-14H,6-7,10-11,15H2
InChIKeyZCUGMPGMDBYFCT-UHFFFAOYSA-N
MW494.44 g/mol
LogP6.14
Rot. Bonds4

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

3-[3,5-bis(trifluoromethyl)phenyl]-1-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)propan-1-one (PubChem CID 87300108) has the molecular formula C25H20F6N2O2 and a molecular weight of 494.44 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)propan-1-one
PubChem CID87300108
Molecular FormulaC25H20F6N2O2
Molecular Weight494.44 g/mol
Exact Mass494.14
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)propan-1-one
SMILESO=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOc2nccc(-c3ccccc3)c2C1
InChIInChI=1S/C25H20F6N2O2/c26-24(27,28)18-12-16(13-19(14-18)25(29,30)31)6-7-22(34)33-10-11-35-23-21(15-33)20(8-9-32-23)17-4-2-1-3-5-17/h1-5,8-9,12-14H,6-7,10-11,15H2
InChIKeyZCUGMPGMDBYFCT-UHFFFAOYSA-N
XLogP6.14
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.44
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)propan-1-one?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)propan-1-one (CID 87300108) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)propan-1-one.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)propan-1-one?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)propan-1-one is O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOc2nccc(-c3ccccc3)c2C1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)propan-1-one?
The InChIKey is ZCUGMPGMDBYFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N2O2/c26-24(27,28)18-12-16(13-19(14-18)25(29,30)31)6-7-22(34)33-10-11-35-23-21(15-33)20(8-9-32-23)17-4-2-1-3-5-17/h1-5,8-9,12-14H,6-7,10-11,15H2.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)propan-1-one?
3-[3,5-bis(trifluoromethyl)phenyl]-1-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)propan-1-one has a molecular weight of 494.44 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)propan-1-one is sourced from PubChem (CID 87300108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).