[2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

C25H18ClFN2O4 — CID 23887606

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCn1c(C(=O)OCC(=O)Nc2ccccc2F)c(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H18ClFN2O4/c1-29-23(25(32)33-14-21(30)28-20-9-5-4-8-19(20)27)22(15-10-12-16(26)13-11-15)17-6-2-3-7-18(17)24(29)31/h2-13H,14H2,1H3,(H,28,30)
InChIKeyWOYBRXFCBJREBF-UHFFFAOYSA-N
MW464.88 g/mol
LogP4.79
Rot. Bonds5

About [2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

[2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (PubChem CID 23887606) has the molecular formula C25H18ClFN2O4 and a molecular weight of 464.88 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
PubChem CID23887606
Molecular FormulaC25H18ClFN2O4
Molecular Weight464.88 g/mol
Exact Mass464.09
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCn1c(C(=O)OCC(=O)Nc2ccccc2F)c(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H18ClFN2O4/c1-29-23(25(32)33-14-21(30)28-20-9-5-4-8-19(20)27)22(15-10-12-16(26)13-11-15)17-6-2-3-7-18(17)24(29)31/h2-13H,14H2,1H3,(H,28,30)
InChIKeyWOYBRXFCBJREBF-UHFFFAOYSA-N
XLogP4.79
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23773459
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802577
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23971616
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802606
[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23971557
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802633
[2-(benzylamino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23859972
[2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802631
[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23744378
diethyl 3-methyl-5-[[2-[2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 23802794
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
[2-(2-fluoroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2356595

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (CID 23887606) is [2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is Cn1c(C(=O)OCC(=O)Nc2ccccc2F)c(-c2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The InChIKey is WOYBRXFCBJREBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O4/c1-29-23(25(32)33-14-21(30)28-20-9-5-4-8-19(20)27)22(15-10-12-16(26)13-11-15)17-6-2-3-7-18(17)24(29)31/h2-13H,14H2,1H3,(H,28,30).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
[2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate has a molecular weight of 464.88 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 23887606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).