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

C16H21NO4 — CID 82582488

IUPACmethyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate
SMILESCOC(=O)C(C)N1CCc2cc3c(cc2C1)OCCCO3
InChIInChI=1S/C16H21NO4/c1-11(16(18)19-2)17-5-4-12-8-14-15(9-13(12)10-17)21-7-3-6-20-14/h8-9,11H,3-7,10H2,1-2H3
InChIKeyQDHUUIJHLJOPMI-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.77
Rot. Bonds2

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

methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate (PubChem CID 82582488) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate
PubChem CID82582488
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate
SMILESCOC(=O)C(C)N1CCc2cc3c(cc2C1)OCCCO3
InChIInChI=1S/C16H21NO4/c1-11(16(18)19-2)17-5-4-12-8-14-15(9-13(12)10-17)21-7-3-6-20-14/h8-9,11H,3-7,10H2,1-2H3
InChIKeyQDHUUIJHLJOPMI-UHFFFAOYSA-N
XLogP1.77
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate 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 methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate?
The IUPAC name of methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate (CID 82582488) is methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate.
What is the SMILES notation for methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate?
The canonical SMILES for methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate is COC(=O)C(C)N1CCc2cc3c(cc2C1)OCCCO3.
What is the InChIKey of methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate?
The InChIKey is QDHUUIJHLJOPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(16(18)19-2)17-5-4-12-8-14-15(9-13(12)10-17)21-7-3-6-20-14/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate?
methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate has a molecular weight of 291.35 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate is sourced from PubChem (CID 82582488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).