4-(3,3-difluoro-2,2-dimethylpropanoyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile

C15H15F3N2O2 — CID 142476000

IUPAC4-(3,3-difluoro-2,2-dimethylpropanoyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile
SMILESCC(C)(C(=O)N1CCOc2c(C#N)cc(F)cc2C1)C(F)F
InChIInChI=1S/C15H15F3N2O2/c1-15(2,13(17)18)14(21)20-3-4-22-12-9(7-19)5-11(16)6-10(12)8-20/h5-6,13H,3-4,8H2,1-2H3
InChIKeyYBBLIUNJCUUNCT-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.71
Rot. Bonds2

About 4-(3,3-difluoro-2,2-dimethylpropanoyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile

4-(3,3-difluoro-2,2-dimethylpropanoyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile (PubChem CID 142476000) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-(3,3-difluoro-2,2-dimethylpropanoyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-(3,3-difluoro-2,2-dimethylpropanoyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile
PubChem CID142476000
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name4-(3,3-difluoro-2,2-dimethylpropanoyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile
SMILESCC(C)(C(=O)N1CCOc2c(C#N)cc(F)cc2C1)C(F)F
InChIInChI=1S/C15H15F3N2O2/c1-15(2,13(17)18)14(21)20-3-4-22-12-9(7-19)5-11(16)6-10(12)8-20/h5-6,13H,3-4,8H2,1-2H3
InChIKeyYBBLIUNJCUUNCT-UHFFFAOYSA-N
XLogP2.71
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoro-2,2-dimethylpropanoyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile?
The IUPAC name of 4-(3,3-difluoro-2,2-dimethylpropanoyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile (CID 142476000) is 4-(3,3-difluoro-2,2-dimethylpropanoyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile.
What is the SMILES notation for 4-(3,3-difluoro-2,2-dimethylpropanoyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile?
The canonical SMILES for 4-(3,3-difluoro-2,2-dimethylpropanoyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile is CC(C)(C(=O)N1CCOc2c(C#N)cc(F)cc2C1)C(F)F.
What is the InChIKey of 4-(3,3-difluoro-2,2-dimethylpropanoyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile?
The InChIKey is YBBLIUNJCUUNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-15(2,13(17)18)14(21)20-3-4-22-12-9(7-19)5-11(16)6-10(12)8-20/h5-6,13H,3-4,8H2,1-2H3.
What are the key properties of 4-(3,3-difluoro-2,2-dimethylpropanoyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile?
4-(3,3-difluoro-2,2-dimethylpropanoyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile has a molecular weight of 312.29 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoro-2,2-dimethylpropanoyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile is sourced from PubChem (CID 142476000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).