3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C24H17FN4O5 — CID 16611031

IUPAC3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H17FN4O5/c25-14-9-11-15(12-10-14)26-22(31)18-7-3-4-8-19(18)27-20(30)13-29-23(32)17-6-2-1-5-16(17)21(28-29)24(33)34/h1-12H,13H2,(H,26,31)(H,27,30)(H,33,34)
InChIKeyDVKXDZSQHCVFCI-UHFFFAOYSA-N
MW460.42 g/mol
LogP3.12
Rot. Bonds6

About 3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16611031) has the molecular formula C24H17FN4O5 and a molecular weight of 460.42 g/mol. Its IUPAC name is 3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16611031
Molecular FormulaC24H17FN4O5
Molecular Weight460.42 g/mol
Exact Mass460.12
IUPAC Name3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H17FN4O5/c25-14-9-11-15(12-10-14)26-22(31)18-7-3-4-8-19(18)27-20(30)13-29-23(32)17-6-2-1-5-16(17)21(28-29)24(33)34/h1-12H,13H2,(H,26,31)(H,27,30)(H,33,34)
InChIKeyDVKXDZSQHCVFCI-UHFFFAOYSA-N
XLogP3.12
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539223
3-[2-(2-carbamoylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9399186
3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470512
3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539285
4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid
CID 2387556
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2386658
3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611098
3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2549677
3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2629330
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388769
N-(2-acetylphenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 36526843

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 16611031) is 3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is DVKXDZSQHCVFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O5/c25-14-9-11-15(12-10-14)26-22(31)18-7-3-4-8-19(18)27-20(30)13-29-23(32)17-6-2-1-5-16(17)21(28-29)24(33)34/h1-12H,13H2,(H,26,31)(H,27,30)(H,33,34).
What are the key properties of 3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 460.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16611031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).