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

C15H19NO4 — CID 82582321

IUPAC2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid
SMILESCC(C(=O)O)N1CCc2cc3c(cc2C1)OCCCO3
InChIInChI=1S/C15H19NO4/c1-10(15(17)18)16-4-3-11-7-13-14(8-12(11)9-16)20-6-2-5-19-13/h7-8,10H,2-6,9H2,1H3,(H,17,18)
InChIKeyRVTXTJBGYRPMIP-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.68
Rot. Bonds2

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

2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid (PubChem CID 82582321) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid.

Molecular Properties

Compound Name2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid
PubChem CID82582321
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid
SMILESCC(C(=O)O)N1CCc2cc3c(cc2C1)OCCCO3
InChIInChI=1S/C15H19NO4/c1-10(15(17)18)16-4-3-11-7-13-14(8-12(11)9-16)20-6-2-5-19-13/h7-8,10H,2-6,9H2,1H3,(H,17,18)
InChIKeyRVTXTJBGYRPMIP-UHFFFAOYSA-N
XLogP1.68
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)propanoic acid?
The IUPAC name of 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid (CID 82582321) is 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid.
What is the SMILES notation for 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid?
The canonical SMILES for 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid is CC(C(=O)O)N1CCc2cc3c(cc2C1)OCCCO3.
What is the InChIKey of 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid?
The InChIKey is RVTXTJBGYRPMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(15(17)18)16-4-3-11-7-13-14(8-12(11)9-16)20-6-2-5-19-13/h7-8,10H,2-6,9H2,1H3,(H,17,18).
What are the key properties of 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid?
2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.68, 2 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)propanoic acid is sourced from PubChem (CID 82582321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).