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

C22H22F3N3O2 — CID 78324633

IUPAC(6R)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1cc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](C)OCC3)ccc1C(F)(F)F
InChIInChI=1S/C22H22F3N3O2/c1-13-10-15(6-8-26-13)20-18-7-9-30-14(2)12-28(18)21(27-20)16-4-5-17(22(23,24)25)19(11-16)29-3/h4-6,8,10-11,14H,7,9,12H2,1-3H3/t14-/m1/s1
InChIKeyKAHNVGULAGTHQD-CQSZACIVSA-N
MW417.43 g/mol
LogP4.91
Rot. Bonds3

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

(6R)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 78324633) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is (6R)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name(6R)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID78324633
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name(6R)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1cc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](C)OCC3)ccc1C(F)(F)F
InChIInChI=1S/C22H22F3N3O2/c1-13-10-15(6-8-26-13)20-18-7-9-30-14(2)12-28(18)21(27-20)16-4-5-17(22(23,24)25)19(11-16)29-3/h4-6,8,10-11,14H,7,9,12H2,1-3H3/t14-/m1/s1
InChIKeyKAHNVGULAGTHQD-CQSZACIVSA-N
XLogP4.91
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-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-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of (6R)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 78324633) is (6R)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for (6R)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for (6R)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is COc1cc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](C)OCC3)ccc1C(F)(F)F.
What is the InChIKey of (6R)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is KAHNVGULAGTHQD-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-13-10-15(6-8-26-13)20-18-7-9-30-14(2)12-28(18)21(27-20)16-4-5-17(22(23,24)25)19(11-16)29-3/h4-6,8,10-11,14H,7,9,12H2,1-3H3/t14-/m1/s1.
What are the key properties of (6R)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6R)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 417.43 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 78324633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).