2-[[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]-methylamino]acetic acid

C20H19FN4O4 — CID 18444384

IUPAC2-[[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)CC(=O)N(F)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C20H19FN4O4/c1-24(12-19(27)28)11-18(26)25(21)14-6-4-5-13(9-14)10-17-15-7-2-3-8-16(15)20(29)23-22-17/h2-9H,10-12H2,1H3,(H,23,29)(H,27,28)
InChIKeyDNTGOMRKCHRFEX-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.75
Rot. Bonds7

About 2-[[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]-methylamino]acetic acid

2-[[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]-methylamino]acetic acid (PubChem CID 18444384) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-[[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]-methylamino]acetic acid
PubChem CID18444384
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name2-[[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)CC(=O)N(F)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C20H19FN4O4/c1-24(12-19(27)28)11-18(26)25(21)14-6-4-5-13(9-14)10-17-15-7-2-3-8-16(15)20(29)23-22-17/h2-9H,10-12H2,1H3,(H,23,29)(H,27,28)
InChIKeyDNTGOMRKCHRFEX-UHFFFAOYSA-N
XLogP1.75
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 2-[[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]-methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]-methylamino]acetic acid (CID 18444384) is 2-[[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]-methylamino]acetic acid is CN(CC(=O)O)CC(=O)N(F)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 2-[[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]-methylamino]acetic acid?
The InChIKey is DNTGOMRKCHRFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-24(12-19(27)28)11-18(26)25(21)14-6-4-5-13(9-14)10-17-15-7-2-3-8-16(15)20(29)23-22-17/h2-9H,10-12H2,1H3,(H,23,29)(H,27,28).
What are the key properties of 2-[[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]-methylamino]acetic acid?
2-[[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]-methylamino]acetic acid has a molecular weight of 398.39 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]-methylamino]acetic acid is sourced from PubChem (CID 18444384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).