(4-fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate

C17H13FN2O3 — CID 2452936

IUPAC(4-fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCc2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C17H13FN2O3/c1-20-16(21)14-5-3-2-4-13(14)15(19-20)17(22)23-10-11-6-8-12(18)9-7-11/h2-9H,10H2,1H3
InChIKeyXPBZOGZSQYHQNG-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.43
Rot. Bonds3

About (4-fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate

(4-fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2452936) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2452936
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name(4-fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCc2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C17H13FN2O3/c1-20-16(21)14-5-3-2-4-13(14)15(19-20)17(22)23-10-11-6-8-12(18)9-7-11/h2-9H,10H2,1H3
InChIKeyXPBZOGZSQYHQNG-UHFFFAOYSA-N
XLogP2.43
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2385994
3-Methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxylic acid
CID 704992
(4-Methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2429100
3-[(5-Fluoro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 7998995
Methyl 4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzoate
CID 943623
[2-Methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate
CID 752669
[2-(4-Fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2106991
[2-(4-Ethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2387379
(4-Methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2462418
[3-(Dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2479464
3-[(3-Fluoro-4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 2079475
(2-Fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2478087

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate (CID 2452936) is (4-fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCc2ccc(F)cc2)c2ccccc2c1=O.
What is the InChIKey of (4-fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is XPBZOGZSQYHQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-20-16(21)14-5-3-2-4-13(14)15(19-20)17(22)23-10-11-6-8-12(18)9-7-11/h2-9H,10H2,1H3.
What are the key properties of (4-fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
(4-fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 312.30 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2452936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).