3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate

C17H10BrFN3O4- — CID 2362251

IUPAC3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESO=C(Cn1nc(C(=O)[O-])c2ccccc2c1=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H11BrFN3O4/c18-9-5-6-13(12(19)7-9)20-14(23)8-22-16(24)11-4-2-1-3-10(11)15(21-22)17(25)26/h1-7H,8H2,(H,20,23)(H,25,26)/p-1
InChIKeyADAHOQSHHGYQFS-UHFFFAOYSA-M
MW419.19 g/mol
LogP1.30
Rot. Bonds4

About 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate

3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate (PubChem CID 2362251) has the molecular formula C17H10BrFN3O4- and a molecular weight of 419.19 g/mol. Its IUPAC name is 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
PubChem CID2362251
Molecular FormulaC17H10BrFN3O4-
Molecular Weight419.19 g/mol
Exact Mass417.98
IUPAC Name3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESO=C(Cn1nc(C(=O)[O-])c2ccccc2c1=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H11BrFN3O4/c18-9-5-6-13(12(19)7-9)20-14(23)8-22-16(24)11-4-2-1-3-10(11)15(21-22)17(25)26/h1-7H,8H2,(H,20,23)(H,25,26)/p-1
InChIKeyADAHOQSHHGYQFS-UHFFFAOYSA-M
XLogP1.30
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.19
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2351837
4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate
CID 2379329
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 40829582
N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 4786503
N-(4-bromo-2-fluorophenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 5077744
3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2394049
N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4901846
3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470512
N-(4-bromo-2-fluorophenyl)-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide
CID 46923283
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587
3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2390214
N-(2,4-difluorophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 122175759

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate (CID 2362251) is 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate is O=C(Cn1nc(C(=O)[O-])c2ccccc2c1=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The InChIKey is ADAHOQSHHGYQFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11BrFN3O4/c18-9-5-6-13(12(19)7-9)20-14(23)8-22-16(24)11-4-2-1-3-10(11)15(21-22)17(25)26/h1-7H,8H2,(H,20,23)(H,25,26)/p-1.
What are the key properties of 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate has a molecular weight of 419.19 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2362251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).