3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione

C18H17NO3 — CID 10085865

IUPAC3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
SMILESCCN(CC)c1ccc2c(=O)c3ccccc3c(=O)oc2c1
InChIInChI=1S/C18H17NO3/c1-3-19(4-2)12-9-10-15-16(11-12)22-18(21)14-8-6-5-7-13(14)17(15)20/h5-11H,3-4H2,1-2H3
InChIKeyWKYSSZFMIWSIFE-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.15
Rot. Bonds3

About 3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione

3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione (PubChem CID 10085865) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione.

Molecular Properties

Compound Name3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
PubChem CID10085865
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
SMILESCCN(CC)c1ccc2c(=O)c3ccccc3c(=O)oc2c1
InChIInChI=1S/C18H17NO3/c1-3-19(4-2)12-9-10-15-16(11-12)22-18(21)14-8-6-5-7-13(14)17(15)20/h5-11H,3-4H2,1-2H3
InChIKeyWKYSSZFMIWSIFE-UHFFFAOYSA-N
XLogP3.15
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione?
The IUPAC name of 3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione (CID 10085865) is 3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione.
What is the SMILES notation for 3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione?
The canonical SMILES for 3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione is CCN(CC)c1ccc2c(=O)c3ccccc3c(=O)oc2c1.
What is the InChIKey of 3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione?
The InChIKey is WKYSSZFMIWSIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-3-19(4-2)12-9-10-15-16(11-12)22-18(21)14-8-6-5-7-13(14)17(15)20/h5-11H,3-4H2,1-2H3.
What are the key properties of 3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione?
3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione has a molecular weight of 295.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione is sourced from PubChem (CID 10085865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).