[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

C19H16FN3O4 — CID 8785207

IUPAC[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCN(Cc1cccc(F)c1)C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H16FN3O4/c1-23(10-12-5-4-6-13(20)9-12)16(24)11-27-19(26)17-14-7-2-3-8-15(14)18(25)22-21-17/h2-9H,10-11H2,1H3,(H,22,25)
InChIKeyXAGXQBNDXZLJJM-UHFFFAOYSA-N
MW369.35 g/mol
LogP1.88
Rot. Bonds5

About [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 8785207) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID8785207
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCN(Cc1cccc(F)c1)C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H16FN3O4/c1-23(10-12-5-4-6-13(20)9-12)16(24)11-27-19(26)17-14-7-2-3-8-15(14)18(25)22-21-17/h2-9H,10-11H2,1H3,(H,22,25)
InChIKeyXAGXQBNDXZLJJM-UHFFFAOYSA-N
XLogP1.88
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluorophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 18113901
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 55397822
[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 9288001
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 2407451
[3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 30824495
N-[(3-fluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 60636361
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 40690849
2-(2-aminophenoxy)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 28801945
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999459
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307110
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319175
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529880

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 8785207) is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is CN(Cc1cccc(F)c1)C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is XAGXQBNDXZLJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4/c1-23(10-12-5-4-6-13(20)9-12)16(24)11-27-19(26)17-14-7-2-3-8-15(14)18(25)22-21-17/h2-9H,10-11H2,1H3,(H,22,25).
What are the key properties of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 369.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 8785207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).