methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate

C18H14N2O5 — CID 95921852

IUPACmethyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc12
InChIInChI=1S/C18H14N2O5/c1-23-18(22)16-12-4-2-3-5-13(12)17(21)20(19-16)9-11-6-7-14-15(8-11)25-10-24-14/h2-8H,9-10H2,1H3
InChIKeyYUBAXYPUABKRDT-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.96
Rot. Bonds3

About methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate

methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate (PubChem CID 95921852) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate
PubChem CID95921852
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Namemethyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc12
InChIInChI=1S/C18H14N2O5/c1-23-18(22)16-12-4-2-3-5-13(12)17(21)20(19-16)9-11-6-7-14-15(8-11)25-10-24-14/h2-8H,9-10H2,1H3
InChIKeyYUBAXYPUABKRDT-UHFFFAOYSA-N
XLogP1.96
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 8766410
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 43026096
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one
CID 2541056
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55342979
N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 95049477
(2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 55331857
(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 4858436
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29416489
methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate
CID 4194905
methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 70058938
methyl 1-(1,3-benzodioxol-5-ylmethyl)-6-(furan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 9115095
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate (CID 95921852) is methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate is COC(=O)c1nn(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc12.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is YUBAXYPUABKRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-23-18(22)16-12-4-2-3-5-13(12)17(21)20(19-16)9-11-6-7-14-15(8-11)25-10-24-14/h2-8H,9-10H2,1H3.
What are the key properties of methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate?
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 95921852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).