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

C21H20F3N3O2 — CID 131636373

IUPAC(6R)-3-[4-(difluoromethoxy)-3-fluorophenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)F)c(F)c3)n3c2CCO[C@H](C)C3)ccn1
InChIInChI=1S/C21H20F3N3O2/c1-12-9-14(5-7-25-12)19-17-6-8-28-13(2)11-27(17)20(26-19)15-3-4-18(16(22)10-15)29-21(23)24/h3-5,7,9-10,13,21H,6,8,11H2,1-2H3/t13-/m1/s1
InChIKeyCGZMAVIBDSBEED-CYBMUJFWSA-N
MW403.40 g/mol
LogP4.62
Rot. Bonds4

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

(6R)-3-[4-(difluoromethoxy)-3-fluorophenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 131636373) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is (6R)-3-[4-(difluoromethoxy)-3-fluorophenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name(6R)-3-[4-(difluoromethoxy)-3-fluorophenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID131636373
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name(6R)-3-[4-(difluoromethoxy)-3-fluorophenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)F)c(F)c3)n3c2CCO[C@H](C)C3)ccn1
InChIInChI=1S/C21H20F3N3O2/c1-12-9-14(5-7-25-12)19-17-6-8-28-13(2)11-27(17)20(26-19)15-3-4-18(16(22)10-15)29-21(23)24/h3-5,7,9-10,13,21H,6,8,11H2,1-2H3/t13-/m1/s1
InChIKeyCGZMAVIBDSBEED-CYBMUJFWSA-N
XLogP4.62
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-3-[4-(difluoromethoxy)-3-fluorophenyl]-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-[4-(difluoromethoxy)-3-fluorophenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of (6R)-3-[4-(difluoromethoxy)-3-fluorophenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 131636373) is (6R)-3-[4-(difluoromethoxy)-3-fluorophenyl]-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-[4-(difluoromethoxy)-3-fluorophenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for (6R)-3-[4-(difluoromethoxy)-3-fluorophenyl]-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)c(F)c3)n3c2CCO[C@H](C)C3)ccn1.
What is the InChIKey of (6R)-3-[4-(difluoromethoxy)-3-fluorophenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is CGZMAVIBDSBEED-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-12-9-14(5-7-25-12)19-17-6-8-28-13(2)11-27(17)20(26-19)15-3-4-18(16(22)10-15)29-21(23)24/h3-5,7,9-10,13,21H,6,8,11H2,1-2H3/t13-/m1/s1.
What are the key properties of (6R)-3-[4-(difluoromethoxy)-3-fluorophenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6R)-3-[4-(difluoromethoxy)-3-fluorophenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 403.40 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[4-(difluoromethoxy)-3-fluorophenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 131636373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).