methyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate

C18H12FN3O6 — CID 5072070

IUPACmethyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(NC(=O)c2cc([N+](=O)[O-])ccc2F)c(=O)c2ccccc12
InChIInChI=1S/C18H12FN3O6/c1-28-18(25)14-9-21(17(24)12-5-3-2-4-11(12)14)20-16(23)13-8-10(22(26)27)6-7-15(13)19/h2-9H,1H3,(H,20,23)
InChIKeyIXUMURPJHRQGBC-UHFFFAOYSA-N
MW385.31 g/mol
LogP2.22
Rot. Bonds4

About methyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate

methyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate (PubChem CID 5072070) has the molecular formula C18H12FN3O6 and a molecular weight of 385.31 g/mol. Its IUPAC name is methyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate
PubChem CID5072070
Molecular FormulaC18H12FN3O6
Molecular Weight385.31 g/mol
Exact Mass385.07
IUPAC Namemethyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(NC(=O)c2cc([N+](=O)[O-])ccc2F)c(=O)c2ccccc12
InChIInChI=1S/C18H12FN3O6/c1-28-18(25)14-9-21(17(24)12-5-3-2-4-11(12)14)20-16(23)13-8-10(22(26)27)6-7-15(13)19/h2-9H,1H3,(H,20,23)
InChIKeyIXUMURPJHRQGBC-UHFFFAOYSA-N
XLogP2.22
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxoisoquinoline-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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate (CID 5072070) is methyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate is COC(=O)c1cn(NC(=O)c2cc([N+](=O)[O-])ccc2F)c(=O)c2ccccc12.
What is the InChIKey of methyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate?
The InChIKey is IXUMURPJHRQGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O6/c1-28-18(25)14-9-21(17(24)12-5-3-2-4-11(12)14)20-16(23)13-8-10(22(26)27)6-7-15(13)19/h2-9H,1H3,(H,20,23).
What are the key properties of methyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate?
methyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate has a molecular weight of 385.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 5072070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).