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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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one
CID 89014611
N-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]acetamide
CID 66508988
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507243
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-(3-methylbutyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507244
methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 66501613
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 7284123
2-cycloheptyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507211
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one
CID 141340431
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyacetamide
CID 31308040
N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide
CID 66501783
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501632
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46187846

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).