N-(1,3-benzodioxol-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide

C17H13N3O4 — CID 2704586

IUPACN-(1,3-benzodioxol-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C17H13N3O4/c1-20-17(22)12-5-3-2-4-11(12)15(19-20)16(21)18-10-6-7-13-14(8-10)24-9-23-13/h2-8H,9H2,1H3,(H,18,21)
InChIKeyFWKDCYSEDVBEKJ-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.91
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide

N-(1,3-benzodioxol-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 2704586) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID2704586
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C17H13N3O4/c1-20-17(22)12-5-3-2-4-11(12)15(19-20)16(21)18-10-6-7-13-14(8-10)24-9-23-13/h2-8H,9H2,1H3,(H,18,21)
InChIKeyFWKDCYSEDVBEKJ-UHFFFAOYSA-N
XLogP1.91
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide (CID 2704586) is N-(1,3-benzodioxol-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is FWKDCYSEDVBEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-20-17(22)12-5-3-2-4-11(12)15(19-20)16(21)18-10-6-7-13-14(8-10)24-9-23-13/h2-8H,9H2,1H3,(H,18,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 323.31 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 2704586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).