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

C23H17N3O4 — CID 2101615

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H17N3O4/c27-22(24-13-15-10-11-19-20(12-15)30-14-29-19)21-17-8-4-5-9-18(17)23(28)26(25-21)16-6-2-1-3-7-16/h1-12H,13-14H2,(H,24,27)
InChIKeyZGBLIKUMYMZWBL-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.04
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide (PubChem CID 2101615) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide
PubChem CID2101615
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H17N3O4/c27-22(24-13-15-10-11-19-20(12-15)30-14-29-19)21-17-8-4-5-9-18(17)23(28)26(25-21)16-6-2-1-3-7-16/h1-12H,13-14H2,(H,24,27)
InChIKeyZGBLIKUMYMZWBL-UHFFFAOYSA-N
XLogP3.04
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.04
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-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide (CID 2101615) is N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide?
The InChIKey is ZGBLIKUMYMZWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c27-22(24-13-15-10-11-19-20(12-15)30-14-29-19)21-17-8-4-5-9-18(17)23(28)26(25-21)16-6-2-1-3-7-16/h1-12H,13-14H2,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide has a molecular weight of 399.41 g/mol, XLogP of 3.04, 4 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-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 2101615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).