3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C19H16FN3O4 — CID 2549677

IUPAC3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESC[C@@H](NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O4/c1-11(12-6-8-13(20)9-7-12)21-16(24)10-23-18(25)15-5-3-2-4-14(15)17(22-23)19(26)27/h2-9,11H,10H2,1H3,(H,21,24)(H,26,27)/t11-/m1/s1
InChIKeyDXKICJVJWWCHEN-LLVKDONJSA-N
MW369.35 g/mol
LogP2.11
Rot. Bonds5

About 3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2549677) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is 3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2549677
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESC[C@@H](NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O4/c1-11(12-6-8-13(20)9-7-12)21-16(24)10-23-18(25)15-5-3-2-4-14(15)17(22-23)19(26)27/h2-9,11H,10H2,1H3,(H,21,24)(H,26,27)/t11-/m1/s1
InChIKeyDXKICJVJWWCHEN-LLVKDONJSA-N
XLogP2.11
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470397
3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470512
3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2689558
3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 43565121
N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 55782952
3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611031
3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 7984777
3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2629330
N-[1-(4-fluorophenyl)ethyl]-2-(9-oxoacridin-10-yl)acetamide
CID 46550695
3-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 18192278
2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9032629

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2549677) is 3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is C[C@@H](NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is DXKICJVJWWCHEN-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16FN3O4/c1-11(12-6-8-13(20)9-7-12)21-16(24)10-23-18(25)15-5-3-2-4-14(15)17(22-23)19(26)27/h2-9,11H,10H2,1H3,(H,21,24)(H,26,27)/t11-/m1/s1.
What are the key properties of 3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 369.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2549677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).