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

C24H28ClN3O2 — CID 90354985

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

(6R)-3-(3-chloro-4-propan-2-yloxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 90354985) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is (6R)-3-(3-chloro-4-propan-2-yloxyphenyl)-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-(3-chloro-4-propan-2-yloxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
• PubChem CID: 90354985
• Molecular Formula: C24H28ClN3O2
• Molecular Weight: 425.96 g/mol
• Exact Mass: 425.19
• IUPAC Name: (6R)-3-(3-chloro-4-propan-2-yloxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
• SMILES: Cc1cc(-c2nc(-c3ccc(OC(C)C)c(Cl)c3)n3c2CCO[C@H](C)C3)cc(C)n1
• InChI: InChI=1S/C24H28ClN3O2/c1-14(2)30-22-7-6-18(12-20(22)25)24-27-23(19-10-15(3)26-16(4)11-19)21-8-9-29-17(5)13-28(21)24/h6-7,10-12,14,17H,8-9,13H2,1-5H3/t17-/m1/s1
• InChIKey: ULEYGJIHXNKGIJ-QGZVFWFLSA-N
• XLogP: 5.63
• TPSA: 49.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.96
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(3-chloro-4-propan-2-yloxyphenyl)-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-(3-chloro-4-propan-2-yloxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 90354985) is (6R)-3-(3-chloro-4-propan-2-yloxyphenyl)-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-(3-chloro-4-propan-2-yloxyphenyl)-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-(3-chloro-4-propan-2-yloxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is Cc1cc(-c2nc(-c3ccc(OC(C)C)c(Cl)c3)n3c2CCO[C@H](C)C3)cc(C)n1.

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

The InChIKey is ULEYGJIHXNKGIJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c1-14(2)30-22-7-6-18(12-20(22)25)24-27-23(19-10-15(3)26-16(4)11-19)21-8-9-29-17(5)13-28(21)24/h6-7,10-12,14,17H,8-9,13H2,1-5H3/t17-/m1/s1.

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

(6R)-3-(3-chloro-4-propan-2-yloxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 425.96 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(3-chloro-4-propan-2-yloxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 90354985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).