N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide

C17H13N3O4 — CID 847875

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H13N3O4/c21-16-12-4-2-1-3-11(12)15(19-20-16)17(22)18-8-10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H,18,22)(H,20,21)
InChIKeyMYIHPIWNIJQCMW-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.58
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 847875) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID847875
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H13N3O4/c21-16-12-4-2-1-3-11(12)15(19-20-16)17(22)18-8-10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H,18,22)(H,20,21)
InChIKeyMYIHPIWNIJQCMW-UHFFFAOYSA-N
XLogP1.58
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-Benzodioxol-5-ylmethyl)-2-methyl-phthalazin-1-one
CID 15959084
N-(2-(3,4-Dimethoxyphenyl)ethyl)-3,4-dihydro-3-methyl-4-oxo-1-phthalazineacetamide
CID 1072359
N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 2306549
4-Benzo[1,3]dioxol-5-ylmethyl-2H-phthalazin-1-one
CID 15959112
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzamide
CID 790127
N-(Benzo[1,3]dioxol-5-ylmethylene-hydrazinocarbonylmethyl)-2-fluoro-benzamide
CID 9592219
N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
CID 3239391
N-(1,3-benzodioxol-5-ylmethyl)-2-isobutyl-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
CID 3240305
N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6870698
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole-5-carboxamide
CID 2971453
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 649977
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2101615

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide (CID 847875) is N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is MYIHPIWNIJQCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c21-16-12-4-2-1-3-11(12)15(19-20-16)17(22)18-8-10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H,18,22)(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 323.31 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 847875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).