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

C24H26F3N3O2 — CID 131636309

IUPAC(6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCCOc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)ccc1C(F)(F)F
InChIInChI=1S/C24H26F3N3O2/c1-5-31-21-12-17(6-7-19(21)24(25,26)27)23-29-22(18-10-14(2)28-15(3)11-18)20-8-9-32-16(4)13-30(20)23/h6-7,10-12,16H,5,8-9,13H2,1-4H3/t16-/m1/s1
InChIKeyNVGWTIMTJOAYSJ-MRXNPFEDSA-N
MW445.49 g/mol
LogP5.61
Rot. Bonds4

About (6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-ethoxy-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-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 131636309) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is (6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-ethoxy-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-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID131636309
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name(6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCCOc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)ccc1C(F)(F)F
InChIInChI=1S/C24H26F3N3O2/c1-5-31-21-12-17(6-7-19(21)24(25,26)27)23-29-22(18-10-14(2)28-15(3)11-18)20-8-9-32-16(4)13-30(20)23/h6-7,10-12,16H,5,8-9,13H2,1-4H3/t16-/m1/s1
InChIKeyNVGWTIMTJOAYSJ-MRXNPFEDSA-N
XLogP5.61
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-ethoxy-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-ethoxy-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-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 131636309) is (6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-ethoxy-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-ethoxy-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-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is CCOc1cc(-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-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is NVGWTIMTJOAYSJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-5-31-21-12-17(6-7-19(21)24(25,26)27)23-29-22(18-10-14(2)28-15(3)11-18)20-8-9-32-16(4)13-30(20)23/h6-7,10-12,16H,5,8-9,13H2,1-4H3/t16-/m1/s1.
What are the key properties of (6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-ethoxy-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-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 445.49 g/mol, XLogP of 5.61, 4 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-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 131636309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).