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

C22H24ClN3O — CID 131636282

IUPAC(6R)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(Cl)c(C)c3)n3c2CCO[C@H](C)C3)cc(C)n1
InChIInChI=1S/C22H24ClN3O/c1-13-9-17(5-6-19(13)23)22-25-21(18-10-14(2)24-15(3)11-18)20-7-8-27-16(4)12-26(20)22/h5-6,9-11,16H,7-8,12H2,1-4H3/t16-/m1/s1
InChIKeySAJYYYDERYTGGP-MRXNPFEDSA-N
MW381.91 g/mol
LogP5.15
Rot. Bonds2

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

(6R)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 131636282) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is (6R)-3-(4-chloro-3-methylphenyl)-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-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID131636282
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name(6R)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(Cl)c(C)c3)n3c2CCO[C@H](C)C3)cc(C)n1
InChIInChI=1S/C22H24ClN3O/c1-13-9-17(5-6-19(13)23)22-25-21(18-10-14(2)24-15(3)11-18)20-7-8-27-16(4)12-26(20)22/h5-6,9-11,16H,7-8,12H2,1-4H3/t16-/m1/s1
InChIKeySAJYYYDERYTGGP-MRXNPFEDSA-N
XLogP5.15
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.91
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-(4-chloro-3-methylphenyl)-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-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 131636282) is (6R)-3-(4-chloro-3-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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)c3)n3c2CCO[C@H](C)C3)cc(C)n1.
What is the InChIKey of (6R)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is SAJYYYDERYTGGP-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-13-9-17(5-6-19(13)23)22-25-21(18-10-14(2)24-15(3)11-18)20-7-8-27-16(4)12-26(20)22/h5-6,9-11,16H,7-8,12H2,1-4H3/t16-/m1/s1.
What are the key properties of (6R)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6R)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 381.91 g/mol, XLogP of 5.15, 2 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-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 131636282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).