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

C22H23F2N3O3 — CID 131636372

IUPAC(6R)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-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)ccc1OC(F)F
InChIInChI=1S/C22H23F2N3O3/c1-13-10-15(6-8-25-13)20-17-7-9-29-14(2)12-27(17)21(26-20)16-4-5-18(30-22(23)24)19(11-16)28-3/h4-6,8,10-11,14,22H,7,9,12H2,1-3H3/t14-/m1/s1
InChIKeyCPOSCCRHVADDBB-CQSZACIVSA-N
MW415.44 g/mol
LogP4.49
Rot. Bonds5

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

(6R)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 131636372) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is (6R)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-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-methoxyphenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID131636372
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name(6R)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-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)ccc1OC(F)F
InChIInChI=1S/C22H23F2N3O3/c1-13-10-15(6-8-25-13)20-17-7-9-29-14(2)12-27(17)21(26-20)16-4-5-18(30-22(23)24)19(11-16)28-3/h4-6,8,10-11,14,22H,7,9,12H2,1-3H3/t14-/m1/s1
InChIKeyCPOSCCRHVADDBB-CQSZACIVSA-N
XLogP4.49
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6R)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-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-methoxyphenyl]-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-methoxyphenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 131636372) is (6R)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-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-methoxyphenyl]-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-methoxyphenyl]-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)ccc1OC(F)F.
What is the InChIKey of (6R)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is CPOSCCRHVADDBB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-13-10-15(6-8-25-13)20-17-7-9-29-14(2)12-27(17)21(26-20)16-4-5-18(30-22(23)24)19(11-16)28-3/h4-6,8,10-11,14,22H,7,9,12H2,1-3H3/t14-/m1/s1.
What are the key properties of (6R)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6R)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 415.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 131636372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).