3-(diethylamino)-2H-1-benzoxepin-5-one

C14H17NO2 — CID 13446054

IUPAC3-(diethylamino)-2H-1-benzoxepin-5-one
SMILESCCN(CC)C1=CC(=O)c2ccccc2OC1
InChIInChI=1S/C14H17NO2/c1-3-15(4-2)11-9-13(16)12-7-5-6-8-14(12)17-10-11/h5-9H,3-4,10H2,1-2H3
InChIKeyAXKZVTNWKFLXHJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.49
Rot. Bonds3

About 3-(diethylamino)-2H-1-benzoxepin-5-one

3-(diethylamino)-2H-1-benzoxepin-5-one (PubChem CID 13446054) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-(diethylamino)-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name3-(diethylamino)-2H-1-benzoxepin-5-one
PubChem CID13446054
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name3-(diethylamino)-2H-1-benzoxepin-5-one
SMILESCCN(CC)C1=CC(=O)c2ccccc2OC1
InChIInChI=1S/C14H17NO2/c1-3-15(4-2)11-9-13(16)12-7-5-6-8-14(12)17-10-11/h5-9H,3-4,10H2,1-2H3
InChIKeyAXKZVTNWKFLXHJ-UHFFFAOYSA-N
XLogP2.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-2H-1-benzoxepin-5-one?
The IUPAC name of 3-(diethylamino)-2H-1-benzoxepin-5-one (CID 13446054) is 3-(diethylamino)-2H-1-benzoxepin-5-one.
What is the SMILES notation for 3-(diethylamino)-2H-1-benzoxepin-5-one?
The canonical SMILES for 3-(diethylamino)-2H-1-benzoxepin-5-one is CCN(CC)C1=CC(=O)c2ccccc2OC1.
What is the InChIKey of 3-(diethylamino)-2H-1-benzoxepin-5-one?
The InChIKey is AXKZVTNWKFLXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-15(4-2)11-9-13(16)12-7-5-6-8-14(12)17-10-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 3-(diethylamino)-2H-1-benzoxepin-5-one?
3-(diethylamino)-2H-1-benzoxepin-5-one has a molecular weight of 231.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-2H-1-benzoxepin-5-one is sourced from PubChem (CID 13446054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).