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

C22H21ClF3N3O2 — CID 131636296

IUPAC(6R)-3-[4-chloro-3-(trifluoromethoxy)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(OC(F)(F)F)c3)n3c2CCO[C@H](C)C3)cc(C)n1
InChIInChI=1S/C22H21ClF3N3O2/c1-12-8-16(9-13(2)27-12)20-18-6-7-30-14(3)11-29(18)21(28-20)15-4-5-17(23)19(10-15)31-22(24,25)26/h4-5,8-10,14H,6-7,11H2,1-3H3/t14-/m1/s1
InChIKeyATRKWQYRPBFBDA-CQSZACIVSA-N
MW451.88 g/mol
LogP5.74
Rot. Bonds3

About (6R)-3-[4-chloro-3-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 131636296) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is (6R)-3-[4-chloro-3-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID131636296
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name(6R)-3-[4-chloro-3-(trifluoromethoxy)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(OC(F)(F)F)c3)n3c2CCO[C@H](C)C3)cc(C)n1
InChIInChI=1S/C22H21ClF3N3O2/c1-12-8-16(9-13(2)27-12)20-18-6-7-30-14(3)11-29(18)21(28-20)15-4-5-17(23)19(10-15)31-22(24,25)26/h4-5,8-10,14H,6-7,11H2,1-3H3/t14-/m1/s1
InChIKeyATRKWQYRPBFBDA-CQSZACIVSA-N
XLogP5.74
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-3-[4-chloro-3-(trifluoromethoxy)phenyl]-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-[4-chloro-3-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 131636296) is (6R)-3-[4-chloro-3-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)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(OC(F)(F)F)c3)n3c2CCO[C@H](C)C3)cc(C)n1.
What is the InChIKey of (6R)-3-[4-chloro-3-(trifluoromethoxy)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is ATRKWQYRPBFBDA-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c1-12-8-16(9-13(2)27-12)20-18-6-7-30-14(3)11-29(18)21(28-20)15-4-5-17(23)19(10-15)31-22(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-(trifluoromethoxy)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-(trifluoromethoxy)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 451.88 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[4-chloro-3-(trifluoromethoxy)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 131636296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).