2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile

C16H13FN2O — CID 63669558

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N1CCOc2ccccc2C1
InChIInChI=1S/C16H13FN2O/c17-14-5-6-15(13(9-14)10-18)19-7-8-20-16-4-2-1-3-12(16)11-19/h1-6,9H,7-8,11H2
InChIKeyRLOJXJWHEXJLFW-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.10
Rot. Bonds1

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile (PubChem CID 63669558) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile
PubChem CID63669558
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N1CCOc2ccccc2C1
InChIInChI=1S/C16H13FN2O/c17-14-5-6-15(13(9-14)10-18)19-7-8-20-16-4-2-1-3-12(16)11-19/h1-6,9H,7-8,11H2
InChIKeyRLOJXJWHEXJLFW-UHFFFAOYSA-N
XLogP3.10
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile (CID 63669558) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile is N#Cc1cc(F)ccc1N1CCOc2ccccc2C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile?
The InChIKey is RLOJXJWHEXJLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O/c17-14-5-6-15(13(9-14)10-18)19-7-8-20-16-4-2-1-3-12(16)11-19/h1-6,9H,7-8,11H2.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile has a molecular weight of 268.29 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 63669558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).