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

C16H12F2N2O — CID 107934097

IUPAC4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(N2CCCOc3ccccc32)c(F)c1F
InChIInChI=1S/C16H12F2N2O/c17-15-11(10-19)6-7-13(16(15)18)20-8-3-9-21-14-5-2-1-4-12(14)20/h1-2,4-7H,3,8-9H2
InChIKeyLCHSCDKSLASFAN-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.76
Rot. Bonds1

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

4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,3-difluorobenzonitrile (PubChem CID 107934097) has the molecular formula C16H12F2N2O and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,3-difluorobenzonitrile
PubChem CID107934097
Molecular FormulaC16H12F2N2O
Molecular Weight286.28 g/mol
Exact Mass286.09
IUPAC Name4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(N2CCCOc3ccccc32)c(F)c1F
InChIInChI=1S/C16H12F2N2O/c17-15-11(10-19)6-7-13(16(15)18)20-8-3-9-21-14-5-2-1-4-12(14)20/h1-2,4-7H,3,8-9H2
InChIKeyLCHSCDKSLASFAN-UHFFFAOYSA-N
XLogP3.76
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,3-difluorobenzonitrile?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,3-difluorobenzonitrile (CID 107934097) is 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,3-difluorobenzonitrile?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,3-difluorobenzonitrile is N#Cc1ccc(N2CCCOc3ccccc32)c(F)c1F.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,3-difluorobenzonitrile?
The InChIKey is LCHSCDKSLASFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O/c17-15-11(10-19)6-7-13(16(15)18)20-8-3-9-21-14-5-2-1-4-12(14)20/h1-2,4-7H,3,8-9H2.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,3-difluorobenzonitrile?
4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,3-difluorobenzonitrile has a molecular weight of 286.28 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,3-difluorobenzonitrile is sourced from PubChem (CID 107934097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).