methyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate

C18H12BrClFNO4 — CID 10321051

IUPACmethyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C18H12BrClFNO4/c1-26-18(25)15-12-5-4-11(20)7-13(12)16(23)22(17(15)24)8-9-2-3-10(19)6-14(9)21/h2-7,15H,8H2,1H3
InChIKeyNPTINKKEKLJTLG-UHFFFAOYSA-N
MW440.65 g/mol
LogP3.68
Rot. Bonds3

About methyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate

methyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate (PubChem CID 10321051) has the molecular formula C18H12BrClFNO4 and a molecular weight of 440.65 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate
PubChem CID10321051
Molecular FormulaC18H12BrClFNO4
Molecular Weight440.65 g/mol
Exact Mass438.96
IUPAC Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C18H12BrClFNO4/c1-26-18(25)15-12-5-4-11(20)7-13(12)16(23)22(17(15)24)8-9-2-3-10(19)6-14(9)21/h2-7,15H,8H2,1H3
InChIKeyNPTINKKEKLJTLG-UHFFFAOYSA-N
XLogP3.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.65
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
CID 10433390
2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
CID 10455942
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 10025345
2-[2-[(4-Bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid
CID 10027425
Methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate
CID 10051591
Methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-1,3-dioxoisoquinoline-4-carboxylate
CID 10074608
Methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate
CID 10321276
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 10363938
Methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate
CID 10389653
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 10433391
Methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-1,3-dioxoisoquinoline-4-carboxylate
CID 10435309
2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione
CID 14850287

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate (CID 10321051) is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate is COC(=O)C1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(Cl)ccc21.
What is the InChIKey of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The InChIKey is NPTINKKEKLJTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClFNO4/c1-26-18(25)15-12-5-4-11(20)7-13(12)16(23)22(17(15)24)8-9-2-3-10(19)6-14(9)21/h2-7,15H,8H2,1H3.
What are the key properties of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate?
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate has a molecular weight of 440.65 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 10321051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).