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

C21H21Cl2N3O — CID 122580887

IUPAC(6R)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)n3c2CCO[C@H](C)C3)cc(C)n1
InChIInChI=1S/C21H21Cl2N3O/c1-12-8-16(9-13(2)24-12)20-19-6-7-27-14(3)11-26(19)21(25-20)15-4-5-17(22)18(23)10-15/h4-5,8-10,14H,6-7,11H2,1-3H3/t14-/m1/s1
InChIKeyCQKMWVDCJKSOEX-CQSZACIVSA-N
MW402.33 g/mol
LogP5.50
Rot. Bonds2

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

(6R)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 122580887) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is (6R)-3-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID122580887
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC Name(6R)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)n3c2CCO[C@H](C)C3)cc(C)n1
InChIInChI=1S/C21H21Cl2N3O/c1-12-8-16(9-13(2)24-12)20-19-6-7-27-14(3)11-26(19)21(25-20)15-4-5-17(22)18(23)10-15/h4-5,8-10,14H,6-7,11H2,1-3H3/t14-/m1/s1
InChIKeyCQKMWVDCJKSOEX-CQSZACIVSA-N
XLogP5.50
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 122580887) is (6R)-3-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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(Cl)c3)n3c2CCO[C@H](C)C3)cc(C)n1.
What is the InChIKey of (6R)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is CQKMWVDCJKSOEX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c1-12-8-16(9-13(2)24-12)20-19-6-7-27-14(3)11-26(19)21(25-20)15-4-5-17(22)18(23)10-15/h4-5,8-10,14H,6-7,11H2,1-3H3/t14-/m1/s1.
What are the key properties of (6R)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6R)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 402.33 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 122580887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).