[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

C17H12FN3O4 — CID 7530760

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccccc1F
InChIInChI=1S/C17H12FN3O4/c18-12-7-3-4-8-13(12)19-14(22)9-25-17(24)15-10-5-1-2-6-11(10)16(23)21-20-15/h1-8H,9H2,(H,19,22)(H,21,23)
InChIKeyCHSXYYZXMBMVFX-UHFFFAOYSA-N
MW341.30 g/mol
LogP1.86
Rot. Bonds4

About [2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 7530760) has the molecular formula C17H12FN3O4 and a molecular weight of 341.30 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID7530760
Molecular FormulaC17H12FN3O4
Molecular Weight341.30 g/mol
Exact Mass341.08
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccccc1F
InChIInChI=1S/C17H12FN3O4/c18-12-7-3-4-8-13(12)19-14(22)9-25-17(24)15-10-5-1-2-6-11(10)16(23)21-20-15/h1-8H,9H2,(H,19,22)(H,21,23)
InChIKeyCHSXYYZXMBMVFX-UHFFFAOYSA-N
XLogP1.86
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024135
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785087
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530782
[2-(3-acetylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530712
[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785137
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2478469
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 47013841
[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7504276
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7508565
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7540380
[2-(2-fluoroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 1088633

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 7530760) is [2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccccc1F.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is CHSXYYZXMBMVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O4/c18-12-7-3-4-8-13(12)19-14(22)9-25-17(24)15-10-5-1-2-6-11(10)16(23)21-20-15/h1-8H,9H2,(H,19,22)(H,21,23).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 341.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 7530760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).