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 122580895

IUPAC3-[4-chloro-3-(difluoromethyl)phenyl]-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(F)F)c3)n3c2CCOC(C)C3)cc(C)n1
InChIInChI=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
InChIKeyNIPQASLLMQUANY-UHFFFAOYSA-N
MW417.89 g/mol
LogP5.78
Rot. Bonds3

About 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

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 122580895) has the molecular formula C22H22ClF2N3O and a molecular weight of 417.89 g/mol. Its IUPAC name is 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 Name3-[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 CID122580895
Molecular FormulaC22H22ClF2N3O
Molecular Weight417.89 g/mol
Exact Mass417.14
IUPAC Name3-[4-chloro-3-(difluoromethyl)phenyl]-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(F)F)c3)n3c2CCOC(C)C3)cc(C)n1
InChIInChI=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
InChIKeyNIPQASLLMQUANY-UHFFFAOYSA-N
XLogP5.78
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chloro-3-fluorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 122580906
(6R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636363
(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
(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
5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol
CID 90354819
(6R)-3-(3,4-dichlorophenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636294
(6R)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636371
[2-(difluoromethoxy)-5-[(6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenyl]methanol
CID 131636454
(6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636448
1-(2,6-dimethyl-4-pyridinyl)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 90355261
(6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636449
5-[(6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)benzonitrile
CID 131636390

Frequently Asked Questions

What is the IUPAC name of 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 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 122580895) is 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 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 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)n3c2CCOC(C)C3)cc(C)n1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 122580895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).