methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate

C24H17ClFNO3 — CID 69156801

IUPACmethyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H17ClFNO3/c1-30-24(29)22-21(16-7-10-18(26)11-8-16)20-13-17(25)9-12-19(20)23(28)27(22)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyIMCOOKFWBKZBLI-UHFFFAOYSA-N
MW421.86 g/mol
LogP5.30
Rot. Bonds4

About methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate

methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate (PubChem CID 69156801) has the molecular formula C24H17ClFNO3 and a molecular weight of 421.86 g/mol. Its IUPAC name is methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
PubChem CID69156801
Molecular FormulaC24H17ClFNO3
Molecular Weight421.86 g/mol
Exact Mass421.09
IUPAC Namemethyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H17ClFNO3/c1-30-24(29)22-21(16-7-10-18(26)11-8-16)20-13-17(25)9-12-19(20)23(28)27(22)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyIMCOOKFWBKZBLI-UHFFFAOYSA-N
XLogP5.30
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.86
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate (CID 69156801) is methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate?
The InChIKey is IMCOOKFWBKZBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFNO3/c1-30-24(29)22-21(16-7-10-18(26)11-8-16)20-13-17(25)9-12-19(20)23(28)27(22)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3.
What are the key properties of methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate?
methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate has a molecular weight of 421.86 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 69156801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).