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

C22H24ClN3O2 — CID 78320251

IUPAC(6R)-3-(3-chloro-4-methoxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1ccc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)cc1Cl
InChIInChI=1S/C22H24ClN3O2/c1-13-9-17(10-14(2)24-13)21-19-7-8-28-15(3)12-26(19)22(25-21)16-5-6-20(27-4)18(23)11-16/h5-6,9-11,15H,7-8,12H2,1-4H3/t15-/m1/s1
InChIKeyUIKKAIWVKIQNBO-OAHLLOKOSA-N
MW397.91 g/mol
LogP4.85
Rot. Bonds3

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

(6R)-3-(3-chloro-4-methoxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 78320251) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is (6R)-3-(3-chloro-4-methoxyphenyl)-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-methoxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID78320251
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name(6R)-3-(3-chloro-4-methoxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1ccc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)cc1Cl
InChIInChI=1S/C22H24ClN3O2/c1-13-9-17(10-14(2)24-13)21-19-7-8-28-15(3)12-26(19)22(25-21)16-5-6-20(27-4)18(23)11-16/h5-6,9-11,15H,7-8,12H2,1-4H3/t15-/m1/s1
InChIKeyUIKKAIWVKIQNBO-OAHLLOKOSA-N
XLogP4.85
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-3-(3-chloro-4-methoxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-(3-chloro-4-methoxyphenyl)-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-methoxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 78320251) is (6R)-3-(3-chloro-4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is COc1ccc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)cc1Cl.
What is the InChIKey of (6R)-3-(3-chloro-4-methoxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is UIKKAIWVKIQNBO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-13-9-17(10-14(2)24-13)21-19-7-8-28-15(3)12-26(19)22(25-21)16-5-6-20(27-4)18(23)11-16/h5-6,9-11,15H,7-8,12H2,1-4H3/t15-/m1/s1.
What are the key properties of (6R)-3-(3-chloro-4-methoxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6R)-3-(3-chloro-4-methoxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 397.91 g/mol, XLogP of 4.85, 3 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-methoxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 78320251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).