[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C19H16FN3O5 — CID 24979912

IUPAC[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H16FN3O5/c1-11(17(25)21-13-8-6-12(20)7-9-13)28-16(24)10-23-19(27)15-5-3-2-4-14(15)18(26)22-23/h2-9,11H,10H2,1H3,(H,21,25)(H,22,26)
InChIKeyMBJCTVAXWAEJKY-UHFFFAOYSA-N
MW385.35 g/mol
LogP1.40
Rot. Bonds5

About [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 24979912) has the molecular formula C19H16FN3O5 and a molecular weight of 385.35 g/mol. Its IUPAC name is [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID24979912
Molecular FormulaC19H16FN3O5
Molecular Weight385.35 g/mol
Exact Mass385.11
IUPAC Name[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H16FN3O5/c1-11(17(25)21-13-8-6-12(20)7-9-13)28-16(24)10-23-19(27)15-5-3-2-4-14(15)18(26)22-23/h2-9,11H,10H2,1H3,(H,21,25)(H,22,26)
InChIKeyMBJCTVAXWAEJKY-UHFFFAOYSA-N
XLogP1.40
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 24979912) is [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is CC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is MBJCTVAXWAEJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O5/c1-11(17(25)21-13-8-6-12(20)7-9-13)28-16(24)10-23-19(27)15-5-3-2-4-14(15)18(26)22-23/h2-9,11H,10H2,1H3,(H,21,25)(H,22,26).
What are the key properties of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 385.35 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 24979912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).