2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide

C20H22N2O3 — CID 4869188

IUPAC2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide
SMILESO=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1ccccc1
InChIInChI=1S/C20H22N2O3/c23-20(21-17-5-2-1-3-6-17)14-22-8-7-15-11-18-19(12-16(15)13-22)25-10-4-9-24-18/h1-3,5-6,11-12H,4,7-10,13-14H2,(H,21,23)
InChIKeyGQGJCWGYQYFVOP-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.84
Rot. Bonds3

About 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide

2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide (PubChem CID 4869188) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide.

Molecular Properties

Compound Name2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide
PubChem CID4869188
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide
SMILESO=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1ccccc1
InChIInChI=1S/C20H22N2O3/c23-20(21-17-5-2-1-3-6-17)14-22-8-7-15-11-18-19(12-16(15)13-22)25-10-4-9-24-18/h1-3,5-6,11-12H,4,7-10,13-14H2,(H,21,23)
InChIKeyGQGJCWGYQYFVOP-UHFFFAOYSA-N
XLogP2.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide?
The IUPAC name of 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide (CID 4869188) is 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide.
What is the SMILES notation for 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide?
The canonical SMILES for 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide is O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1ccccc1.
What is the InChIKey of 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide?
The InChIKey is GQGJCWGYQYFVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-20(21-17-5-2-1-3-6-17)14-22-8-7-15-11-18-19(12-16(15)13-22)25-10-4-9-24-18/h1-3,5-6,11-12H,4,7-10,13-14H2,(H,21,23).
What are the key properties of 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide?
2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide has a molecular weight of 338.41 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide is sourced from PubChem (CID 4869188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).