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

C19H15BrFN3O4 — CID 40829582

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)c2ccccc2c1=O
InChIInChI=1S/C19H15BrFN3O4/c1-2-24-18(26)13-6-4-3-5-12(13)17(23-24)19(27)28-10-16(25)22-15-8-7-11(20)9-14(15)21/h3-9H,2,10H2,1H3,(H,22,25)
InChIKeyWAGIBHUYYQCSLS-UHFFFAOYSA-N
MW448.25 g/mol
LogP3.11
Rot. Bonds5

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

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 40829582) has the molecular formula C19H15BrFN3O4 and a molecular weight of 448.25 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID40829582
Molecular FormulaC19H15BrFN3O4
Molecular Weight448.25 g/mol
Exact Mass447.02
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)c2ccccc2c1=O
InChIInChI=1S/C19H15BrFN3O4/c1-2-24-18(26)13-6-4-3-5-12(13)17(23-24)19(27)28-10-16(25)22-15-8-7-11(20)9-14(15)21/h3-9H,2,10H2,1H3,(H,22,25)
InChIKeyWAGIBHUYYQCSLS-UHFFFAOYSA-N
XLogP3.11
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7189884
[2-(3-methylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7270722
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190114
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 27956228
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2362251
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190133
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502559
N-(4-bromo-2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7924369
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602915
3-ethyl-N-(2-fluorophenyl)-4-oxophthalazine-1-carboxamide
CID 4543224
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167876

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (CID 40829582) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)c2ccccc2c1=O.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is WAGIBHUYYQCSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN3O4/c1-2-24-18(26)13-6-4-3-5-12(13)17(23-24)19(27)28-10-16(25)22-15-8-7-11(20)9-14(15)21/h3-9H,2,10H2,1H3,(H,22,25).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 448.25 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 40829582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).