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

C22H21F4N3O2 — CID 131636313

IUPAC(6R)-1-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-6-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)n3c2CCO[C@H](C)C3)cc(CF)n1
InChIInChI=1S/C22H21F4N3O2/c1-13-9-16(10-17(11-23)27-13)20-19-7-8-30-14(2)12-29(19)21(28-20)15-3-5-18(6-4-15)31-22(24,25)26/h3-6,9-10,14H,7-8,11-12H2,1-2H3/t14-/m1/s1
InChIKeyFKHIQZWRXVXNQL-CQSZACIVSA-N
MW435.42 g/mol
LogP5.25
Rot. Bonds4

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

(6R)-1-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-6-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 131636313) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is (6R)-1-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-6-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name(6R)-1-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-6-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID131636313
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC Name(6R)-1-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-6-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)n3c2CCO[C@H](C)C3)cc(CF)n1
InChIInChI=1S/C22H21F4N3O2/c1-13-9-16(10-17(11-23)27-13)20-19-7-8-30-14(2)12-29(19)21(28-20)15-3-5-18(6-4-15)31-22(24,25)26/h3-6,9-10,14H,7-8,11-12H2,1-2H3/t14-/m1/s1
InChIKeyFKHIQZWRXVXNQL-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)-1-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-6-methyl-3-[4-(trifluoromethoxy)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 (6R)-1-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-6-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of (6R)-1-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-6-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 131636313) is (6R)-1-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-6-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for (6R)-1-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-6-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for (6R)-1-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-6-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)n3c2CCO[C@H](C)C3)cc(CF)n1.
What is the InChIKey of (6R)-1-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-6-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is FKHIQZWRXVXNQL-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21F4N3O2/c1-13-9-16(10-17(11-23)27-13)20-19-7-8-30-14(2)12-29(19)21(28-20)15-3-5-18(6-4-15)31-22(24,25)26/h3-6,9-10,14H,7-8,11-12H2,1-2H3/t14-/m1/s1.
What are the key properties of (6R)-1-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-6-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6R)-1-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-6-methyl-3-[4-(trifluoromethoxy)phenyl]-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)-1-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-6-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 131636313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).