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

C22H21F4N3O2 — CID 78320558

IUPAC(6R)-3-[3-(fluoromethyl)-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(CF)c3)n3c2CCO[C@H](C)C3)ccn1
InChIInChI=1S/C22H21F4N3O2/c1-13-9-15(5-7-27-13)20-18-6-8-30-14(2)12-29(18)21(28-20)16-3-4-19(17(10-16)11-23)31-22(24,25)26/h3-5,7,9-10,14H,6,8,11-12H2,1-2H3/t14-/m1/s1
InChIKeyGQYXWCURKTXXOR-CQSZACIVSA-N
MW435.42 g/mol
LogP5.25
Rot. Bonds4

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

(6R)-3-[3-(fluoromethyl)-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 78320558) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is (6R)-3-[3-(fluoromethyl)-4-(trifluoromethoxy)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-(fluoromethyl)-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID78320558
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC Name(6R)-3-[3-(fluoromethyl)-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(CF)c3)n3c2CCO[C@H](C)C3)ccn1
InChIInChI=1S/C22H21F4N3O2/c1-13-9-15(5-7-27-13)20-18-6-8-30-14(2)12-29(18)21(28-20)16-3-4-19(17(10-16)11-23)31-22(24,25)26/h3-5,7,9-10,14H,6,8,11-12H2,1-2H3/t14-/m1/s1
InChIKeyGQYXWCURKTXXOR-CQSZACIVSA-N
XLogP5.25
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-3-[3-(fluoromethyl)-4-(trifluoromethoxy)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-(fluoromethyl)-4-(trifluoromethoxy)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-(fluoromethyl)-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 78320558) is (6R)-3-[3-(fluoromethyl)-4-(trifluoromethoxy)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-(fluoromethyl)-4-(trifluoromethoxy)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-(fluoromethyl)-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(CF)c3)n3c2CCO[C@H](C)C3)ccn1.
What is the InChIKey of (6R)-3-[3-(fluoromethyl)-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is GQYXWCURKTXXOR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21F4N3O2/c1-13-9-15(5-7-27-13)20-18-6-8-30-14(2)12-29(18)21(28-20)16-3-4-19(17(10-16)11-23)31-22(24,25)26/h3-5,7,9-10,14H,6,8,11-12H2,1-2H3/t14-/m1/s1.
What are the key properties of (6R)-3-[3-(fluoromethyl)-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6R)-3-[3-(fluoromethyl)-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 435.42 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[3-(fluoromethyl)-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 78320558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).