N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C21H21N3O3 — CID 51148476

IUPACN-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(=O)c1ccccc1NC(=O)c1nn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O3/c1-13(2)12-24-21(27)17-10-5-4-9-16(17)19(23-24)20(26)22-18-11-7-6-8-15(18)14(3)25/h4-11,13H,12H2,1-3H3,(H,22,26)
InChIKeyIRKPZBISMCABES-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.51
Rot. Bonds5

About N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 51148476) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID51148476
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(=O)c1ccccc1NC(=O)c1nn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O3/c1-13(2)12-24-21(27)17-10-5-4-9-16(17)19(23-24)20(26)22-18-11-7-6-8-15(18)14(3)25/h4-11,13H,12H2,1-3H3,(H,22,26)
InChIKeyIRKPZBISMCABES-UHFFFAOYSA-N
XLogP3.51
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-acetylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 7948525
N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118
3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968
N-(3,5-difluorophenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 134061493
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55342979
N-(4-chloro-2-methylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815704
3-(2-methylpropyl)-4-oxo-N-pyridin-2-ylphthalazine-1-carboxamide
CID 51194000
3-(2-methylpropyl)-4-oxo-N-(4-propylphenyl)phthalazine-1-carboxamide
CID 9293948
N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 7935649
N-(4-ethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815668
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55765631
N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51159012

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 51148476) is N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is CC(=O)c1ccccc1NC(=O)c1nn(CC(C)C)c(=O)c2ccccc12.
What is the InChIKey of N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is IRKPZBISMCABES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13(2)12-24-21(27)17-10-5-4-9-16(17)19(23-24)20(26)22-18-11-7-6-8-15(18)14(3)25/h4-11,13H,12H2,1-3H3,(H,22,26).
What are the key properties of N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 51148476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).