3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

C19H17FN4O3 — CID 9402638

IUPAC3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESNC(=O)c1nn(CC(=O)NCCc2ccc(F)cc2)c(=O)c2ccccc12
InChIInChI=1S/C19H17FN4O3/c20-13-7-5-12(6-8-13)9-10-22-16(25)11-24-19(27)15-4-2-1-3-14(15)17(23-24)18(21)26/h1-8H,9-11H2,(H2,21,26)(H,22,25)
InChIKeyXXDFYWYUCVBWFP-UHFFFAOYSA-N
MW368.37 g/mol
LogP0.99
Rot. Bonds6

About 3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 9402638) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is 3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
PubChem CID9402638
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC Name3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESNC(=O)c1nn(CC(=O)NCCc2ccc(F)cc2)c(=O)c2ccccc12
InChIInChI=1S/C19H17FN4O3/c20-13-7-5-12(6-8-13)9-10-22-16(25)11-24-19(27)15-4-2-1-3-14(15)17(23-24)18(21)26/h1-8H,9-11H2,(H2,21,26)(H,22,25)
InChIKeyXXDFYWYUCVBWFP-UHFFFAOYSA-N
XLogP0.99
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9403171
N-[2-(4-fluorophenyl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 36511322
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2365750
3-[2-(2-carbamoylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9399186
3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9204419
3-[2-(cycloheptylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 4963609
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860823
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
N-[2-(4-chlorophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 7694826
2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-(2-phenylethyl)acetamide
CID 7664506
3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2394049
2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(2-phenylethyl)acetamide
CID 20884963

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (CID 9402638) is 3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is NC(=O)c1nn(CC(=O)NCCc2ccc(F)cc2)c(=O)c2ccccc12.
What is the InChIKey of 3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is XXDFYWYUCVBWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c20-13-7-5-12(6-8-13)9-10-22-16(25)11-24-19(27)15-4-2-1-3-14(15)17(23-24)18(21)26/h1-8H,9-11H2,(H2,21,26)(H,22,25).
What are the key properties of 3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 368.37 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9402638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).