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

C15H16F2N2O2 — CID 142475954

IUPAC4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile
SMILESCC(C)(C(=O)N1CCOc2c(C#N)cccc2C1)C(F)F
InChIInChI=1S/C15H16F2N2O2/c1-15(2,13(16)17)14(20)19-6-7-21-12-10(8-18)4-3-5-11(12)9-19/h3-5,13H,6-7,9H2,1-2H3
InChIKeyDRNBKERTNGHPLU-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.57
Rot. Bonds2

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

4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile (PubChem CID 142475954) has the molecular formula C15H16F2N2O2 and a molecular weight of 294.30 g/mol. Its IUPAC name is 4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile
PubChem CID142475954
Molecular FormulaC15H16F2N2O2
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC Name4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile
SMILESCC(C)(C(=O)N1CCOc2c(C#N)cccc2C1)C(F)F
InChIInChI=1S/C15H16F2N2O2/c1-15(2,13(16)17)14(20)19-6-7-21-12-10(8-18)4-3-5-11(12)9-19/h3-5,13H,6-7,9H2,1-2H3
InChIKeyDRNBKERTNGHPLU-UHFFFAOYSA-N
XLogP2.57
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.57
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)-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile?
The IUPAC name of 4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile (CID 142475954) is 4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile.
What is the SMILES notation for 4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile?
The canonical SMILES for 4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile is CC(C)(C(=O)N1CCOc2c(C#N)cccc2C1)C(F)F.
What is the InChIKey of 4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile?
The InChIKey is DRNBKERTNGHPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O2/c1-15(2,13(16)17)14(20)19-6-7-21-12-10(8-18)4-3-5-11(12)9-19/h3-5,13H,6-7,9H2,1-2H3.
What are the key properties of 4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile?
4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile has a molecular weight of 294.30 g/mol, XLogP of 2.57, 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)-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile is sourced from PubChem (CID 142475954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).