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

C21H22FN3O2 — CID 131636289

IUPAC(6R)-3-(3-fluoro-4-methoxyphenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1ccc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](C)OCC3)cc1F
InChIInChI=1S/C21H22FN3O2/c1-13-10-15(6-8-23-13)20-18-7-9-27-14(2)12-25(18)21(24-20)16-4-5-19(26-3)17(22)11-16/h4-6,8,10-11,14H,7,9,12H2,1-3H3/t14-/m1/s1
InChIKeyWIUZGXDWVAOSPN-CQSZACIVSA-N
MW367.42 g/mol
LogP4.03
Rot. Bonds3

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

(6R)-3-(3-fluoro-4-methoxyphenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 131636289) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (6R)-3-(3-fluoro-4-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-(3-fluoro-4-methoxyphenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID131636289
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(6R)-3-(3-fluoro-4-methoxyphenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1ccc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](C)OCC3)cc1F
InChIInChI=1S/C21H22FN3O2/c1-13-10-15(6-8-23-13)20-18-7-9-27-14(2)12-25(18)21(24-20)16-4-5-19(26-3)17(22)11-16/h4-6,8,10-11,14H,7,9,12H2,1-3H3/t14-/m1/s1
InChIKeyWIUZGXDWVAOSPN-CQSZACIVSA-N
XLogP4.03
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-(3-fluoro-4-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-(3-fluoro-4-methoxyphenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 131636289) is (6R)-3-(3-fluoro-4-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-(3-fluoro-4-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-(3-fluoro-4-methoxyphenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is COc1ccc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](C)OCC3)cc1F.
What is the InChIKey of (6R)-3-(3-fluoro-4-methoxyphenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is WIUZGXDWVAOSPN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-13-10-15(6-8-23-13)20-18-7-9-27-14(2)12-25(18)21(24-20)16-4-5-19(26-3)17(22)11-16/h4-6,8,10-11,14H,7,9,12H2,1-3H3/t14-/m1/s1.
What are the key properties of (6R)-3-(3-fluoro-4-methoxyphenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6R)-3-(3-fluoro-4-methoxyphenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 367.42 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(3-fluoro-4-methoxyphenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 131636289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).