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

C20H19ClFN3O — CID 131636287

IUPAC(6R)-3-(4-chloro-3-fluorophenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(Cl)c(F)c3)n3c2CCO[C@H](C)C3)ccn1
InChIInChI=1S/C20H19ClFN3O/c1-12-9-14(5-7-23-12)19-18-6-8-26-13(2)11-25(18)20(24-19)15-3-4-16(21)17(22)10-15/h3-5,7,9-10,13H,6,8,11H2,1-2H3/t13-/m1/s1
InChIKeyATMHOFAAZQHBFU-CYBMUJFWSA-N
MW371.84 g/mol
LogP4.67
Rot. Bonds2

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

(6R)-3-(4-chloro-3-fluorophenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 131636287) has the molecular formula C20H19ClFN3O and a molecular weight of 371.84 g/mol. Its IUPAC name is (6R)-3-(4-chloro-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-chloro-3-fluorophenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID131636287
Molecular FormulaC20H19ClFN3O
Molecular Weight371.84 g/mol
Exact Mass371.12
IUPAC Name(6R)-3-(4-chloro-3-fluorophenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(Cl)c(F)c3)n3c2CCO[C@H](C)C3)ccn1
InChIInChI=1S/C20H19ClFN3O/c1-12-9-14(5-7-23-12)19-18-6-8-26-13(2)11-25(18)20(24-19)15-3-4-16(21)17(22)10-15/h3-5,7,9-10,13H,6,8,11H2,1-2H3/t13-/m1/s1
InChIKeyATMHOFAAZQHBFU-CYBMUJFWSA-N
XLogP4.67
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-(4-chloro-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-chloro-3-fluorophenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 131636287) is (6R)-3-(4-chloro-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-chloro-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-chloro-3-fluorophenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is Cc1cc(-c2nc(-c3ccc(Cl)c(F)c3)n3c2CCO[C@H](C)C3)ccn1.
What is the InChIKey of (6R)-3-(4-chloro-3-fluorophenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is ATMHOFAAZQHBFU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19ClFN3O/c1-12-9-14(5-7-23-12)19-18-6-8-26-13(2)11-25(18)20(24-19)15-3-4-16(21)17(22)10-15/h3-5,7,9-10,13H,6,8,11H2,1-2H3/t13-/m1/s1.
What are the key properties of (6R)-3-(4-chloro-3-fluorophenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6R)-3-(4-chloro-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 371.84 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(4-chloro-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 131636287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).