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

C18H13BrFNO4 — CID 10363938

IUPACmethyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C18H13BrFNO4/c1-25-18(24)15-12-4-2-3-5-13(12)16(22)21(17(15)23)9-10-6-7-11(19)8-14(10)20/h2-8,15H,9H2,1H3
InChIKeyDOSZIOVZSICDQS-UHFFFAOYSA-N
MW406.21 g/mol
LogP3.03
Rot. Bonds3

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

methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate (PubChem CID 10363938) has the molecular formula C18H13BrFNO4 and a molecular weight of 406.21 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
PubChem CID10363938
Molecular FormulaC18H13BrFNO4
Molecular Weight406.21 g/mol
Exact Mass405.00
IUPAC Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C18H13BrFNO4/c1-25-18(24)15-12-4-2-3-5-13(12)16(22)21(17(15)23)9-10-6-7-11(19)8-14(10)20/h2-8,15H,9H2,1H3
InChIKeyDOSZIOVZSICDQS-UHFFFAOYSA-N
XLogP3.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.21
LogP ≤ 53.03
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]-1,3-dioxo-4H-isoquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-Bromo-2-fluoro-benzyl)-6-fluoro-1,3-dioxo-1,2,3,4-tetrahydro-isoquinolin-4-yl]-acetic acid
CID 10342270
2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
CID 9978640
ethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 122483601
2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
CID 10093809
Methyl 4-[2-[amino(methyl)amino]-2-oxoethyl]-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate
CID 9983106
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
2-[2-[(4-Bromo-2-fluorophenyl)methyl]-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid
CID 10254652
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 10321051
Methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate
CID 10321276

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate (CID 10363938) is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate is COC(=O)C1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21.
What is the InChIKey of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The InChIKey is DOSZIOVZSICDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFNO4/c1-25-18(24)15-12-4-2-3-5-13(12)16(22)21(17(15)23)9-10-6-7-11(19)8-14(10)20/h2-8,15H,9H2,1H3.
What are the key properties of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate has a molecular weight of 406.21 g/mol, XLogP of 3.03, 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]-1,3-dioxo-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 10363938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).