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

C23H24F3N3O2 — CID 77461009

IUPAC(6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)ccc1C(F)(F)F
InChIInChI=1S/C23H24F3N3O2/c1-13-9-17(10-14(2)27-13)21-19-7-8-31-15(3)12-29(19)22(28-21)16-5-6-18(23(24,25)26)20(11-16)30-4/h5-6,9-11,15H,7-8,12H2,1-4H3/t15-/m1/s1
InChIKeyAPMWPHBIJMOMCH-OAHLLOKOSA-N
MW431.46 g/mol
LogP5.22
Rot. Bonds3

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

(6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 77461009) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is (6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name(6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID77461009
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name(6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)ccc1C(F)(F)F
InChIInChI=1S/C23H24F3N3O2/c1-13-9-17(10-14(2)27-13)21-19-7-8-31-15(3)12-29(19)22(28-21)16-5-6-18(23(24,25)26)20(11-16)30-4/h5-6,9-11,15H,7-8,12H2,1-4H3/t15-/m1/s1
InChIKeyAPMWPHBIJMOMCH-OAHLLOKOSA-N
XLogP5.22
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-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)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of (6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 77461009) is (6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for (6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for (6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is COc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)ccc1C(F)(F)F.
What is the InChIKey of (6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is APMWPHBIJMOMCH-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c1-13-9-17(10-14(2)27-13)21-19-7-8-31-15(3)12-29(19)22(28-21)16-5-6-18(23(24,25)26)20(11-16)30-4/h5-6,9-11,15H,7-8,12H2,1-4H3/t15-/m1/s1.
What are the key properties of (6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 431.46 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 77461009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).