7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one

C25H28F4N2O3 — CID 71029113

IUPAC7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one
SMILESCC(OCC1(c2ccccc2)CCC2NC(=O)OCCC2N1)c1cc(CF)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F4N2O3/c1-16(18-11-17(14-26)12-20(13-18)25(27,28)29)34-15-24(19-5-3-2-4-6-19)9-7-21-22(31-24)8-10-33-23(32)30-21/h2-6,11-13,16,21-22,31H,7-10,14-15H2,1H3,(H,30,32)
InChIKeyQFRIAVFLGUYJPO-UHFFFAOYSA-N
MW480.50 g/mol
LogP5.40
Rot. Bonds6

About 7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one

7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one (PubChem CID 71029113) has the molecular formula C25H28F4N2O3 and a molecular weight of 480.50 g/mol. Its IUPAC name is 7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one.

Molecular Properties

Compound Name7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one
PubChem CID71029113
Molecular FormulaC25H28F4N2O3
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC Name7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one
SMILESCC(OCC1(c2ccccc2)CCC2NC(=O)OCCC2N1)c1cc(CF)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F4N2O3/c1-16(18-11-17(14-26)12-20(13-18)25(27,28)29)34-15-24(19-5-3-2-4-6-19)9-7-21-22(31-24)8-10-33-23(32)30-21/h2-6,11-13,16,21-22,31H,7-10,14-15H2,1H3,(H,30,32)
InChIKeyQFRIAVFLGUYJPO-UHFFFAOYSA-N
XLogP5.40
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one?
The IUPAC name of 7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one (CID 71029113) is 7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one.
What is the SMILES notation for 7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one?
The canonical SMILES for 7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one is CC(OCC1(c2ccccc2)CCC2NC(=O)OCCC2N1)c1cc(CF)cc(C(F)(F)F)c1.
What is the InChIKey of 7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one?
The InChIKey is QFRIAVFLGUYJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N2O3/c1-16(18-11-17(14-26)12-20(13-18)25(27,28)29)34-15-24(19-5-3-2-4-6-19)9-7-21-22(31-24)8-10-33-23(32)30-21/h2-6,11-13,16,21-22,31H,7-10,14-15H2,1H3,(H,30,32).
What are the key properties of 7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one?
7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one has a molecular weight of 480.50 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one is sourced from PubChem (CID 71029113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).