N-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide

C24H13IN2O4 — CID 89114220

IUPACN-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide
SMILESO=C(Nc1ccc(I)c(-c2nccc3ccccc23)c1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C24H13IN2O4/c25-20-8-6-15(12-19(20)21-16-4-2-1-3-13(16)9-10-26-21)27-22(28)14-5-7-17-18(11-14)24(30)31-23(17)29/h1-12H,(H,27,28)
InChIKeyWEUVZJUWMTVXKP-UHFFFAOYSA-N
MW520.28 g/mol
LogP5.07
Rot. Bonds3

About N-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide

N-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 89114220) has the molecular formula C24H13IN2O4 and a molecular weight of 520.28 g/mol. Its IUPAC name is N-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide
PubChem CID89114220
Molecular FormulaC24H13IN2O4
Molecular Weight520.28 g/mol
Exact Mass519.99
IUPAC NameN-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide
SMILESO=C(Nc1ccc(I)c(-c2nccc3ccccc23)c1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C24H13IN2O4/c25-20-8-6-15(12-19(20)21-16-4-2-1-3-13(16)9-10-26-21)27-22(28)14-5-7-17-18(11-14)24(30)31-23(17)29/h1-12H,(H,27,28)
InChIKeyWEUVZJUWMTVXKP-UHFFFAOYSA-N
XLogP5.07
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.28
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide
CID 70934841
5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide
CID 70934880
N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 72713554
3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 90130370
4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
CID 118462918
N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide
CID 144621779
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
CID 90129985
N-(9,10-dioxoanthracen-2-yl)-9,10-dioxoanthracene-2-carboxamide
CID 122363971
4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
CID 118463170
N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methyl-1,3-thiazole-2-carboxamide
CID 70933691
N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 509289
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,6-dimethylpyridine-3-carboxamide
CID 70933882

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide?
The IUPAC name of N-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide (CID 89114220) is N-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide.
What is the SMILES notation for N-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide?
The canonical SMILES for N-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide is O=C(Nc1ccc(I)c(-c2nccc3ccccc23)c1)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of N-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide?
The InChIKey is WEUVZJUWMTVXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13IN2O4/c25-20-8-6-15(12-19(20)21-16-4-2-1-3-13(16)9-10-26-21)27-22(28)14-5-7-17-18(11-14)24(30)31-23(17)29/h1-12H,(H,27,28).
What are the key properties of N-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide?
N-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 520.28 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 89114220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).