3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide

C25H22N4O3 — CID 46434266

IUPAC3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide
SMILESCNC(=O)c1cccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1C
InChIInChI=1S/C25H22N4O3/c1-16-18(23(30)26-2)13-8-14-21(16)27-24(31)22-19-11-6-7-12-20(19)25(32)29(28-22)15-17-9-4-3-5-10-17/h3-14H,15H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyGEFPTSSUGXWPRN-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.37
Rot. Bonds5

About 3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide

3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide (PubChem CID 46434266) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide
PubChem CID46434266
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide
SMILESCNC(=O)c1cccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1C
InChIInChI=1S/C25H22N4O3/c1-16-18(23(30)26-2)13-8-14-21(16)27-24(31)22-19-11-6-7-12-20(19)25(32)29(28-22)15-17-9-4-3-5-10-17/h3-14H,15H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyGEFPTSSUGXWPRN-UHFFFAOYSA-N
XLogP3.37
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 3450675
3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide
CID 27990833
3-benzyl-4-oxo-N-(2-propoxyphenyl)phthalazine-1-carboxamide
CID 8503400
1-benzyl-5-ethyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide
CID 78873630
3-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 18156568
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-4-oxo-N-(5-phenyl-2-pyridinyl)phthalazine-1-carboxamide
CID 55951930
3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2088516
3-benzyl-N-(2-methoxydibenzofuran-3-yl)-4-oxophthalazine-1-carboxamide
CID 3948606
3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide
CID 26592291
3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 55658035

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide (CID 46434266) is 3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide is CNC(=O)c1cccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1C.
What is the InChIKey of 3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is GEFPTSSUGXWPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-16-18(23(30)26-2)13-8-14-21(16)27-24(31)22-19-11-6-7-12-20(19)25(32)29(28-22)15-17-9-4-3-5-10-17/h3-14H,15H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 46434266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).