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

C23H23F4N3O2 — CID 78319941

IUPAC(6S)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](CF)OCC3)ccc1C(F)(F)F
InChIInChI=1S/C23H23F4N3O2/c1-13-8-16(9-14(2)28-13)21-19-6-7-32-17(11-24)12-30(19)22(29-21)15-4-5-18(23(25,26)27)20(10-15)31-3/h4-5,8-10,17H,6-7,11-12H2,1-3H3/t17-/m1/s1
InChIKeyXUJVELVSUPZHQP-QGZVFWFLSA-N
MW449.45 g/mol
LogP5.17
Rot. Bonds4

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

(6S)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 78319941) has the molecular formula C23H23F4N3O2 and a molecular weight of 449.45 g/mol. Its IUPAC name is (6S)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name(6S)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID78319941
Molecular FormulaC23H23F4N3O2
Molecular Weight449.45 g/mol
Exact Mass449.17
IUPAC Name(6S)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](CF)OCC3)ccc1C(F)(F)F
InChIInChI=1S/C23H23F4N3O2/c1-13-8-16(9-14(2)28-13)21-19-6-7-32-17(11-24)12-30(19)22(29-21)15-4-5-18(23(25,26)27)20(10-15)31-3/h4-5,8-10,17H,6-7,11-12H2,1-3H3/t17-/m1/s1
InChIKeyXUJVELVSUPZHQP-QGZVFWFLSA-N
XLogP5.17
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6S)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)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 (6S)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of (6S)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 78319941) is (6S)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for (6S)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for (6S)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is COc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](CF)OCC3)ccc1C(F)(F)F.
What is the InChIKey of (6S)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is XUJVELVSUPZHQP-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23F4N3O2/c1-13-8-16(9-14(2)28-13)21-19-6-7-32-17(11-24)12-30(19)22(29-21)15-4-5-18(23(25,26)27)20(10-15)31-3/h4-5,8-10,17H,6-7,11-12H2,1-3H3/t17-/m1/s1.
What are the key properties of (6S)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6S)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 449.45 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 78319941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).