methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate

C18H15N3O4 — CID 4812601

IUPACmethyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C18H15N3O4/c1-21-17(23)12-8-4-3-7-11(12)15(20-21)16(22)19-14-10-6-5-9-13(14)18(24)25-2/h3-10H,1-2H3,(H,19,22)
InChIKeyKULCWLKLSWJIGE-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.97
Rot. Bonds3

About methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate

methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate (PubChem CID 4812601) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
PubChem CID4812601
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Namemethyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C18H15N3O4/c1-21-17(23)12-8-4-3-7-11(12)15(20-21)16(22)19-14-10-6-5-9-13(14)18(24)25-2/h3-10H,1-2H3,(H,19,22)
InChIKeyKULCWLKLSWJIGE-UHFFFAOYSA-N
XLogP1.97
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-acetylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 7948525
methyl 2-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 20970753
3-methyl-4-oxo-N-(2-propan-2-ylphenyl)phthalazine-1-carboxamide
CID 2678485
methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 55519315
N-(2-ethoxyphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2591019
3-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
CID 18075195
N-(2,4-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2704863
N-[2-[(2R)-butan-2-yl]phenyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 2670711
methyl 2-(isoquinoline-1-carbonylamino)benzoate
CID 110861602
N-(3,5-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2710143
N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 4810793
methyl 2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]benzoate
CID 110692910

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate (CID 4812601) is methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The InChIKey is KULCWLKLSWJIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-21-17(23)12-8-4-3-7-11(12)15(20-21)16(22)19-14-10-6-5-9-13(14)18(24)25-2/h3-10H,1-2H3,(H,19,22).
What are the key properties of methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate has a molecular weight of 337.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 4812601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).