3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile

C17H14N2O3 — CID 53152644

IUPAC3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile
SMILESCOc1cccc2c1OCC(=O)N(c1cccc(C#N)c1)C2
InChIInChI=1S/C17H14N2O3/c1-21-15-7-3-5-13-10-19(16(20)11-22-17(13)15)14-6-2-4-12(8-14)9-18/h2-8H,10-11H2,1H3
InChIKeyKPDVTZZHPWNGOL-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.49
Rot. Bonds2

About 3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile

3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile (PubChem CID 53152644) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile
PubChem CID53152644
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile
SMILESCOc1cccc2c1OCC(=O)N(c1cccc(C#N)c1)C2
InChIInChI=1S/C17H14N2O3/c1-21-15-7-3-5-13-10-19(16(20)11-22-17(13)15)14-6-2-4-12(8-14)9-18/h2-8H,10-11H2,1H3
InChIKeyKPDVTZZHPWNGOL-UHFFFAOYSA-N
XLogP2.49
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile?
The IUPAC name of 3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile (CID 53152644) is 3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile.
What is the SMILES notation for 3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile?
The canonical SMILES for 3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile is COc1cccc2c1OCC(=O)N(c1cccc(C#N)c1)C2.
What is the InChIKey of 3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile?
The InChIKey is KPDVTZZHPWNGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-21-15-7-3-5-13-10-19(16(20)11-22-17(13)15)14-6-2-4-12(8-14)9-18/h2-8H,10-11H2,1H3.
What are the key properties of 3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile?
3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile has a molecular weight of 294.31 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile is sourced from PubChem (CID 53152644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).