N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide

C16H12N2O5 — CID 91023154

IUPACN-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide
SMILESCOC=C1C(=O)NC(=O)c2ccc(NC(=O)c3ccco3)cc21
InChIInChI=1S/C16H12N2O5/c1-22-8-12-11-7-9(17-16(21)13-3-2-6-23-13)4-5-10(11)14(19)18-15(12)20/h2-8H,1H3,(H,17,21)(H,18,19,20)
InChIKeyQFHPWPFCRDVZSB-UHFFFAOYSA-N
MW312.28 g/mol
LogP1.79
Rot. Bonds3

About N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide

N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide (PubChem CID 91023154) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide
PubChem CID91023154
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC NameN-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide
SMILESCOC=C1C(=O)NC(=O)c2ccc(NC(=O)c3ccco3)cc21
InChIInChI=1S/C16H12N2O5/c1-22-8-12-11-7-9(17-16(21)13-3-2-6-23-13)4-5-10(11)14(19)18-15(12)20/h2-8H,1H3,(H,17,21)(H,18,19,20)
InChIKeyQFHPWPFCRDVZSB-UHFFFAOYSA-N
XLogP1.79
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide with MolForge

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Related Compounds

N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-(1,3-dioxoisoindol-5-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 16880187
N-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide
CID 143496898
N-(3-hydroxy-4-methoxyphenyl)furan-2-carboxamide
CID 56690057
N-(3,4-dimethylphenyl)furan-2-carboxamide
CID 689600
N-[4-(methylamino)phenyl]furan-2-carboxamide
CID 63091259
N-(3-ethyl-4-methoxyphenyl)furan-2-carboxamide
CID 110777193
dimethyl 5-(furan-2-carbonylamino)benzene-1,3-dicarboxylate
CID 711226
(4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione
CID 82062808
N-(4-fluorophenyl)furan-2-carboxamide
CID 531893
5-bromo-N-(1,3-dioxoisoindol-5-yl)furan-2-carboxamide
CID 2232064
N-(4-methoxy-3-propan-2-ylphenyl)furan-2-carboxamide
CID 110776754

Frequently Asked Questions

What is the IUPAC name of N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide?
The IUPAC name of N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide (CID 91023154) is N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide is COC=C1C(=O)NC(=O)c2ccc(NC(=O)c3ccco3)cc21.
What is the InChIKey of N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide?
The InChIKey is QFHPWPFCRDVZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c1-22-8-12-11-7-9(17-16(21)13-3-2-6-23-13)4-5-10(11)14(19)18-15(12)20/h2-8H,1H3,(H,17,21)(H,18,19,20).
What are the key properties of N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide?
N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide has a molecular weight of 312.28 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide is sourced from PubChem (CID 91023154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).