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

C22H23F2N3O2 — CID 78319943

IUPAC(6R)-3-[4-(difluoromethoxy)-3-methylphenyl]-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(C)c3)n3c2CCO[C@H](C)C3)ccn1
InChIInChI=1S/C22H23F2N3O2/c1-13-10-17(4-5-19(13)29-22(23)24)21-26-20(16-6-8-25-14(2)11-16)18-7-9-28-15(3)12-27(18)21/h4-6,8,10-11,15,22H,7,9,12H2,1-3H3/t15-/m1/s1
InChIKeyKBWUSXQDABCOSV-OAHLLOKOSA-N
MW399.44 g/mol
LogP4.79
Rot. Bonds4

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

(6R)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 78319943) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is (6R)-3-[4-(difluoromethoxy)-3-methylphenyl]-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-methylphenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID78319943
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name(6R)-3-[4-(difluoromethoxy)-3-methylphenyl]-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(C)c3)n3c2CCO[C@H](C)C3)ccn1
InChIInChI=1S/C22H23F2N3O2/c1-13-10-17(4-5-19(13)29-22(23)24)21-26-20(16-6-8-25-14(2)11-16)18-7-9-28-15(3)12-27(18)21/h4-6,8,10-11,15,22H,7,9,12H2,1-3H3/t15-/m1/s1
InChIKeyKBWUSXQDABCOSV-OAHLLOKOSA-N
XLogP4.79
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-3-[4-(difluoromethoxy)-3-methylphenyl]-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-methylphenyl]-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-methylphenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 78319943) is (6R)-3-[4-(difluoromethoxy)-3-methylphenyl]-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-methylphenyl]-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-methylphenyl]-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(C)c3)n3c2CCO[C@H](C)C3)ccn1.
What is the InChIKey of (6R)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is KBWUSXQDABCOSV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c1-13-10-17(4-5-19(13)29-22(23)24)21-26-20(16-6-8-25-14(2)11-16)18-7-9-28-15(3)12-27(18)21/h4-6,8,10-11,15,22H,7,9,12H2,1-3H3/t15-/m1/s1.
What are the key properties of (6R)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6R)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 399.44 g/mol, XLogP of 4.79, 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-methylphenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 78319943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).