(6S)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

C21H20Cl2FN3O — CID 122580890

IUPAC(6S)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)n3c2CCO[C@H](CF)C3)cc(C)n1
InChIInChI=1S/C21H20Cl2FN3O/c1-12-7-15(8-13(2)25-12)20-19-5-6-28-16(10-24)11-27(19)21(26-20)14-3-4-17(22)18(23)9-14/h3-4,7-9,16H,5-6,10-11H2,1-2H3/t16-/m1/s1
InChIKeyBGRBUCCEESMYPT-MRXNPFEDSA-N
MW420.32 g/mol
LogP5.45
Rot. Bonds3

About (6S)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

(6S)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 122580890) has the molecular formula C21H20Cl2FN3O and a molecular weight of 420.32 g/mol. Its IUPAC name is (6S)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name(6S)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID122580890
Molecular FormulaC21H20Cl2FN3O
Molecular Weight420.32 g/mol
Exact Mass419.10
IUPAC Name(6S)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)n3c2CCO[C@H](CF)C3)cc(C)n1
InChIInChI=1S/C21H20Cl2FN3O/c1-12-7-15(8-13(2)25-12)20-19-5-6-28-16(10-24)11-27(19)21(26-20)14-3-4-17(22)18(23)9-14/h3-4,7-9,16H,5-6,10-11H2,1-2H3/t16-/m1/s1
InChIKeyBGRBUCCEESMYPT-MRXNPFEDSA-N
XLogP5.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.32
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of (6S)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 122580890) is (6S)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for (6S)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for (6S)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is Cc1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)n3c2CCO[C@H](CF)C3)cc(C)n1.
What is the InChIKey of (6S)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is BGRBUCCEESMYPT-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20Cl2FN3O/c1-12-7-15(8-13(2)25-12)20-19-5-6-28-16(10-24)11-27(19)21(26-20)14-3-4-17(22)18(23)9-14/h3-4,7-9,16H,5-6,10-11H2,1-2H3/t16-/m1/s1.
What are the key properties of (6S)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6S)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 420.32 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(3,4-dichlorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 122580890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).