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

C22H22F3N3O2 — CID 78319942

IUPAC(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(C)c3)n3c2CCO[C@H](C)C3)ccn1
InChIInChI=1S/C22H22F3N3O2/c1-13-10-17(4-5-19(13)30-22(23,24)25)21-27-20(16-6-8-26-14(2)11-16)18-7-9-29-15(3)12-28(18)21/h4-6,8,10-11,15H,7,9,12H2,1-3H3/t15-/m1/s1
InChIKeyWCJSPVAWOKOZBV-OAHLLOKOSA-N
MW417.43 g/mol
LogP5.09
Rot. Bonds3

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

(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 78319942) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is (6R)-6-methyl-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID78319942
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(C)c3)n3c2CCO[C@H](C)C3)ccn1
InChIInChI=1S/C22H22F3N3O2/c1-13-10-17(4-5-19(13)30-22(23,24)25)21-27-20(16-6-8-26-14(2)11-16)18-7-9-29-15(3)12-28(18)21/h4-6,8,10-11,15H,7,9,12H2,1-3H3/t15-/m1/s1
InChIKeyWCJSPVAWOKOZBV-OAHLLOKOSA-N
XLogP5.09
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-6-methyl-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-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)-6-methyl-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of (6R)-6-methyl-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 78319942) is (6R)-6-methyl-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for (6R)-6-methyl-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for (6R)-6-methyl-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(C)c3)n3c2CCO[C@H](C)C3)ccn1.
What is the InChIKey of (6R)-6-methyl-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is WCJSPVAWOKOZBV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-13-10-17(4-5-19(13)30-22(23,24)25)21-27-20(16-6-8-26-14(2)11-16)18-7-9-29-15(3)12-28(18)21/h4-6,8,10-11,15H,7,9,12H2,1-3H3/t15-/m1/s1.
What are the key properties of (6R)-6-methyl-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6R)-6-methyl-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 417.43 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 78319942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).