N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide

C16H11ClFN3O2 — CID 4810793

IUPACN-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(F)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C16H11ClFN3O2/c1-21-16(23)11-5-3-2-4-10(11)14(20-21)15(22)19-13-7-6-9(18)8-12(13)17/h2-8H,1H3,(H,19,22)
InChIKeyAAIDMQKYCDBWTR-UHFFFAOYSA-N
MW331.73 g/mol
LogP2.98
Rot. Bonds2

About N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide

N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 4810793) has the molecular formula C16H11ClFN3O2 and a molecular weight of 331.73 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID4810793
Molecular FormulaC16H11ClFN3O2
Molecular Weight331.73 g/mol
Exact Mass331.05
IUPAC NameN-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(F)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C16H11ClFN3O2/c1-21-16(23)11-5-3-2-4-10(11)14(20-21)15(22)19-13-7-6-9(18)8-12(13)17/h2-8H,1H3,(H,19,22)
InChIKeyAAIDMQKYCDBWTR-UHFFFAOYSA-N
XLogP2.98
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 9394849
N-(2,4-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2704863
N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 8913570
N-(3,5-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2710143
3-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
CID 18075195
N-(2-acetylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 7948525
3-methyl-4-oxo-N-(2-propan-2-ylphenyl)phthalazine-1-carboxamide
CID 2678485
N-(4,6-dichloro-2-methylpyrimidin-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 4798591
N-(2-ethoxyphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2591019
N-(3-chloro-4-methoxyphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2712877
N-[3-chloro-4-(difluoromethoxy)phenyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 7942994
methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 4812601

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide (CID 4810793) is N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)Nc2ccc(F)cc2Cl)c2ccccc2c1=O.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is AAIDMQKYCDBWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O2/c1-21-16(23)11-5-3-2-4-10(11)14(20-21)15(22)19-13-7-6-9(18)8-12(13)17/h2-8H,1H3,(H,19,22).
What are the key properties of N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide?
N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 331.73 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4810793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).