3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

C44H43F7N6O4 — CID 134537846

About 3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 134537846) has the molecular formula C44H43F7N6O4 and a molecular weight of 852.85 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

• Compound Name: 3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
• PubChem CID: 134537846
• Molecular Formula: C44H43F7N6O4
• Molecular Weight: 852.85 g/mol
• Exact Mass: 852.32
• IUPAC Name: 3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
• SMILES: COc1cc(-c2nc(-c3ccnc(C)c3)c3n2CC(CF)OCC3)ccc1C(F)(F)F.Cc1cc(-c2nc(-c3ccc(OC(F)F)c(C)c3)n3c2CCOC(CF)C3)ccn1
• InChI: InChI=1S/C22H21F4N3O2.C22H22F3N3O2/c1-13-9-14(5-7-27-13)20-18-6-8-31-16(11-23)12-29(18)21(28-20)15-3-4-17(22(24,25)26)19(10-15)30-2;1-13-9-16(3-4-19(13)30-22(24)25)21-27-20(15-5-7-26-14(2)10-15)18-6-8-29-17(11-23)12-28(18)21/h3-5,7,9-10,16H,6,8,11-12H2,1-2H3;3-5,7,9-10,17,22H,6,8,11-12H2,1-2H3
• InChIKey: JUCSIOOBCHUABB-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 98.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.85
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?

The IUPAC name of 3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 134537846) is 3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?

The canonical SMILES for 3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is COc1cc(-c2nc(-c3ccnc(C)c3)c3n2CC(CF)OCC3)ccc1C(F)(F)F.Cc1cc(-c2nc(-c3ccc(OC(F)F)c(C)c3)n3c2CCOC(CF)C3)ccn1.

What is the InChIKey of 3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?

The InChIKey is JUCSIOOBCHUABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2.C22H22F3N3O2/c1-13-9-14(5-7-27-13)20-18-6-8-31-16(11-23)12-29(18)21(28-20)15-3-4-17(22(24,25)26)19(10-15)30-2;1-13-9-16(3-4-19(13)30-22(24)25)21-27-20(15-5-7-26-14(2)10-15)18-6-8-29-17(11-23)12-28(18)21/h3-5,7,9-10,16H,6,8,11-12H2,1-2H3;3-5,7,9-10,17,22H,6,8,11-12H2,1-2H3.

What are the key properties of 3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?

3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 852.85 g/mol, XLogP of 9.60, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 134537846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).