2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one

C21H19NO5 — CID 58270443

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one
SMILESO=C(CCO)c1cccc2c(=O)n(Cc3ccc4c(c3)OCCO4)ccc12
InChIInChI=1S/C21H19NO5/c23-9-7-18(24)16-2-1-3-17-15(16)6-8-22(21(17)25)13-14-4-5-19-20(12-14)27-11-10-26-19/h1-6,8,12,23H,7,9-11,13H2
InChIKeyWSJRFKSATUCURP-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.39
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one (PubChem CID 58270443) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one
PubChem CID58270443
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one
SMILESO=C(CCO)c1cccc2c(=O)n(Cc3ccc4c(c3)OCCO4)ccc12
InChIInChI=1S/C21H19NO5/c23-9-7-18(24)16-2-1-3-17-15(16)6-8-22(21(17)25)13-14-4-5-19-20(12-14)27-11-10-26-19/h1-6,8,12,23H,7,9-11,13H2
InChIKeyWSJRFKSATUCURP-UHFFFAOYSA-N
XLogP2.39
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one (CID 58270443) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one is O=C(CCO)c1cccc2c(=O)n(Cc3ccc4c(c3)OCCO4)ccc12.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one?
The InChIKey is WSJRFKSATUCURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c23-9-7-18(24)16-2-1-3-17-15(16)6-8-22(21(17)25)13-14-4-5-19-20(12-14)27-11-10-26-19/h1-6,8,12,23H,7,9-11,13H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one?
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one has a molecular weight of 365.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one is sourced from PubChem (CID 58270443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).