4-(4,4-difluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

C15H17F2N3O2 — CID 142475866

IUPAC4-(4,4-difluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC(C)(CC(F)F)C(=O)N1CCOc2c(C#N)cncc2C1
InChIInChI=1S/C15H17F2N3O2/c1-15(2,5-12(16)17)14(21)20-3-4-22-13-10(6-18)7-19-8-11(13)9-20/h7-8,12H,3-5,9H2,1-2H3
InChIKeyIDFOLCXBIAJKQQ-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.36
Rot. Bonds3

About 4-(4,4-difluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

4-(4,4-difluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 142475866) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-(4,4-difluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-(4,4-difluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID142475866
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name4-(4,4-difluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC(C)(CC(F)F)C(=O)N1CCOc2c(C#N)cncc2C1
InChIInChI=1S/C15H17F2N3O2/c1-15(2,5-12(16)17)14(21)20-3-4-22-13-10(6-18)7-19-8-11(13)9-20/h7-8,12H,3-5,9H2,1-2H3
InChIKeyIDFOLCXBIAJKQQ-UHFFFAOYSA-N
XLogP2.36
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4,4-difluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 4-(4,4-difluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 142475866) is 4-(4,4-difluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for 4-(4,4-difluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-(4,4-difluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is CC(C)(CC(F)F)C(=O)N1CCOc2c(C#N)cncc2C1.
What is the InChIKey of 4-(4,4-difluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is IDFOLCXBIAJKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-15(2,5-12(16)17)14(21)20-3-4-22-13-10(6-18)7-19-8-11(13)9-20/h7-8,12H,3-5,9H2,1-2H3.
What are the key properties of 4-(4,4-difluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-(4,4-difluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 309.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 142475866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).