4-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile

C15H17FN2O2 — CID 142476016

IUPAC4-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile
SMILESCC(C)(CC#N)C(=O)N1CCOc2c(F)cccc2C1
InChIInChI=1S/C15H17FN2O2/c1-15(2,6-7-17)14(19)18-8-9-20-13-11(10-18)4-3-5-12(13)16/h3-5H,6,8-10H2,1-2H3
InChIKeyUBSYHJIGVQXGSU-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.49
Rot. Bonds2

About 4-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile

4-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile (PubChem CID 142476016) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile
PubChem CID142476016
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name4-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile
SMILESCC(C)(CC#N)C(=O)N1CCOc2c(F)cccc2C1
InChIInChI=1S/C15H17FN2O2/c1-15(2,6-7-17)14(19)18-8-9-20-13-11(10-18)4-3-5-12(13)16/h3-5H,6,8-10H2,1-2H3
InChIKeyUBSYHJIGVQXGSU-UHFFFAOYSA-N
XLogP2.49
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile?
The IUPAC name of 4-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile (CID 142476016) is 4-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile.
What is the SMILES notation for 4-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile?
The canonical SMILES for 4-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile is CC(C)(CC#N)C(=O)N1CCOc2c(F)cccc2C1.
What is the InChIKey of 4-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile?
The InChIKey is UBSYHJIGVQXGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-15(2,6-7-17)14(19)18-8-9-20-13-11(10-18)4-3-5-12(13)16/h3-5H,6,8-10H2,1-2H3.
What are the key properties of 4-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile?
4-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile has a molecular weight of 276.31 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile is sourced from PubChem (CID 142476016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).