(6R)-3-[4-chloro-3-(difluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

C22H22ClF2N3O — CID 122580894

About (6R)-3-[4-chloro-3-(difluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

(6R)-3-[4-chloro-3-(difluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 122580894) has the molecular formula C22H22ClF2N3O and a molecular weight of 417.89 g/mol. Its IUPAC name is (6R)-3-[4-chloro-3-(difluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

• Compound Name: (6R)-3-[4-chloro-3-(difluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
• PubChem CID: 122580894
• Molecular Formula: C22H22ClF2N3O
• Molecular Weight: 417.89 g/mol
• Exact Mass: 417.14
• IUPAC Name: (6R)-3-[4-chloro-3-(difluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
• SMILES: Cc1cc(-c2nc(-c3ccc(Cl)c(C(F)F)c3)n3c2CCO[C@H](C)C3)cc(C)n1
• InChI: InChI=1S/C22H22ClF2N3O/c1-12-8-16(9-13(2)26-12)20-19-6-7-29-14(3)11-28(19)22(27-20)15-4-5-18(23)17(10-15)21(24)25/h4-5,8-10,14,21H,6-7,11H2,1-3H3/t14-/m1/s1
• InChIKey: NIPQASLLMQUANY-CQSZACIVSA-N
• XLogP: 5.78
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.89
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[4-chloro-3-(difluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?

The IUPAC name of (6R)-3-[4-chloro-3-(difluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 122580894) is (6R)-3-[4-chloro-3-(difluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

What is the SMILES notation for (6R)-3-[4-chloro-3-(difluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?

The canonical SMILES for (6R)-3-[4-chloro-3-(difluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is Cc1cc(-c2nc(-c3ccc(Cl)c(C(F)F)c3)n3c2CCO[C@H](C)C3)cc(C)n1.

What is the InChIKey of (6R)-3-[4-chloro-3-(difluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?

The InChIKey is NIPQASLLMQUANY-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22ClF2N3O/c1-12-8-16(9-13(2)26-12)20-19-6-7-29-14(3)11-28(19)22(27-20)15-4-5-18(23)17(10-15)21(24)25/h4-5,8-10,14,21H,6-7,11H2,1-3H3/t14-/m1/s1.

What are the key properties of (6R)-3-[4-chloro-3-(difluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?

(6R)-3-[4-chloro-3-(difluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 417.89 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[4-chloro-3-(difluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 122580894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).