(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

C22H21ClF3N3O — CID 131636363

IUPAC(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
SMILESCc1cc(-c2nc(-c3ccc(Cl)c(C(F)(F)F)c3)n3c2CCO[C@H](C)C3)cc(C)n1
InChIInChI=1S/C22H21ClF3N3O/c1-12-8-16(9-13(2)27-12)20-19-6-7-30-14(3)11-29(19)21(28-20)15-4-5-18(23)17(10-15)22(24,25)26/h4-5,8-10,14H,6-7,11H2,1-3H3/t14-/m1/s1
InChIKeyBZDIPICEFZTEPI-CQSZACIVSA-N
MW435.88 g/mol
LogP5.86
Rot. Bonds2

About (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

(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 (PubChem CID 131636363) has the molecular formula C22H21ClF3N3O and a molecular weight of 435.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131636363
Molecular FormulaC22H21ClF3N3O
Molecular Weight435.88 g/mol
Exact Mass435.13
IUPAC Name(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
SMILESCc1cc(-c2nc(-c3ccc(Cl)c(C(F)(F)F)c3)n3c2CCO[C@H](C)C3)cc(C)n1
InChIInChI=1S/C22H21ClF3N3O/c1-12-8-16(9-13(2)27-12)20-19-6-7-30-14(3)11-29(19)21(28-20)15-4-5-18(23)17(10-15)22(24,25)26/h4-5,8-10,14H,6-7,11H2,1-3H3/t14-/m1/s1
InChIKeyBZDIPICEFZTEPI-CQSZACIVSA-N
XLogP5.86
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.88
LogP ≤ 55.86
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
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
(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-(3,4-dichlorophenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636294
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
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
(6R)-1-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-6-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636313
2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol
CID 136601908
3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636279
(6R)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 78319943
(6R)-3-[4-(difluoromethoxy)-3-fluorophenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636373
1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 90354726

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(-c2nc(-c3ccc(Cl)c(C(F)(F)F)c3)n3c2CCO[C@H](C)C3)cc(C)n1.
What is the InChIKey of (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?
The InChIKey is BZDIPICEFZTEPI-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21ClF3N3O/c1-12-8-16(9-13(2)27-12)20-19-6-7-30-14(3)11-29(19)21(28-20)15-4-5-18(23)17(10-15)22(24,25)26/h4-5,8-10,14H,6-7,11H2,1-3H3/t14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 435.88 g/mol, XLogP of 5.86, 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-(trifluoromethyl)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 131636363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).