3-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile

C18H15FN2O2 — CID 11232136

IUPAC3-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile
SMILESCC1(C)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C18H15FN2O2/c1-18(2)15-8-12(3-4-16(15)21-17(22)10-23-18)13-5-11(9-20)6-14(19)7-13/h3-8H,10H2,1-2H3,(H,21,22)
InChIKeyOFVNFLUJGDNPPM-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.57
Rot. Bonds1

About 3-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile

3-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile (PubChem CID 11232136) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is 3-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile
PubChem CID11232136
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Name3-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile
SMILESCC1(C)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C18H15FN2O2/c1-18(2)15-8-12(3-4-16(15)21-17(22)10-23-18)13-5-11(9-20)6-14(19)7-13/h3-8H,10H2,1-2H3,(H,21,22)
InChIKeyOFVNFLUJGDNPPM-UHFFFAOYSA-N
XLogP3.57
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile (CID 11232136) is 3-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile is CC1(C)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21.
What is the InChIKey of 3-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile?
The InChIKey is OFVNFLUJGDNPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2/c1-18(2)15-8-12(3-4-16(15)21-17(22)10-23-18)13-5-11(9-20)6-14(19)7-13/h3-8H,10H2,1-2H3,(H,21,22).
What are the key properties of 3-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile?
3-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile has a molecular weight of 310.33 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 11232136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).