2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,7-dioxoazepan-3-yl]-1-benzofuran-5-carbaldehyde

C25H22N2O6 — CID 143990464

IUPAC2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,7-dioxoazepan-3-yl]-1-benzofuran-5-carbaldehyde
SMILESCOc1ccc2c(c1)C(=O)N(CC1(c3cc4cc(C=O)ccc4o3)CCCC(=O)NC1=O)C2
InChIInChI=1S/C25H22N2O6/c1-32-18-6-5-16-12-27(23(30)19(16)11-18)14-25(8-2-3-22(29)26-24(25)31)21-10-17-9-15(13-28)4-7-20(17)33-21/h4-7,9-11,13H,2-3,8,12,14H2,1H3,(H,26,29,31)
InChIKeyJVFDLGZUHKZNIH-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.97
Rot. Bonds5

About 2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,7-dioxoazepan-3-yl]-1-benzofuran-5-carbaldehyde

2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,7-dioxoazepan-3-yl]-1-benzofuran-5-carbaldehyde (PubChem CID 143990464) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,7-dioxoazepan-3-yl]-1-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,7-dioxoazepan-3-yl]-1-benzofuran-5-carbaldehyde
PubChem CID143990464
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,7-dioxoazepan-3-yl]-1-benzofuran-5-carbaldehyde
SMILESCOc1ccc2c(c1)C(=O)N(CC1(c3cc4cc(C=O)ccc4o3)CCCC(=O)NC1=O)C2
InChIInChI=1S/C25H22N2O6/c1-32-18-6-5-16-12-27(23(30)19(16)11-18)14-25(8-2-3-22(29)26-24(25)31)21-10-17-9-15(13-28)4-7-20(17)33-21/h4-7,9-11,13H,2-3,8,12,14H2,1H3,(H,26,29,31)
InChIKeyJVFDLGZUHKZNIH-UHFFFAOYSA-N
XLogP2.97
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-4-yl-1-benzofuran-2-yl)pyrrolidine-2,5-dione
CID 58053891
(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(1H-pyrazol-5-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione
CID 58053862
(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione
CID 58053560
2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]spiro[7,8-dihydrocyclopenta[e][1]benzofuran-6,5'-pyrrolidine]-2',4'-dione
CID 58523297
(3R)-3-(6-ethylsulfonyl-5-methyl-1-benzofuran-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
CID 58053394
(3R)-3-[5-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
CID 58053781
1-ethyl-3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]urea
CID 58053106
5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-6-methyl-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione
CID 58053164
ethyl N-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]carbamate
CID 58053457
(3R)-3-(5-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
CID 58053350
2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)-1-benzofuran-6-carboxamide
CID 58053538
6-fluoro-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-5-carboxamide
CID 58053737

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,7-dioxoazepan-3-yl]-1-benzofuran-5-carbaldehyde?
The IUPAC name of 2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,7-dioxoazepan-3-yl]-1-benzofuran-5-carbaldehyde (CID 143990464) is 2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,7-dioxoazepan-3-yl]-1-benzofuran-5-carbaldehyde.
What is the SMILES notation for 2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,7-dioxoazepan-3-yl]-1-benzofuran-5-carbaldehyde?
The canonical SMILES for 2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,7-dioxoazepan-3-yl]-1-benzofuran-5-carbaldehyde is COc1ccc2c(c1)C(=O)N(CC1(c3cc4cc(C=O)ccc4o3)CCCC(=O)NC1=O)C2.
What is the InChIKey of 2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,7-dioxoazepan-3-yl]-1-benzofuran-5-carbaldehyde?
The InChIKey is JVFDLGZUHKZNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-32-18-6-5-16-12-27(23(30)19(16)11-18)14-25(8-2-3-22(29)26-24(25)31)21-10-17-9-15(13-28)4-7-20(17)33-21/h4-7,9-11,13H,2-3,8,12,14H2,1H3,(H,26,29,31).
What are the key properties of 2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,7-dioxoazepan-3-yl]-1-benzofuran-5-carbaldehyde?
2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,7-dioxoazepan-3-yl]-1-benzofuran-5-carbaldehyde has a molecular weight of 446.46 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,7-dioxoazepan-3-yl]-1-benzofuran-5-carbaldehyde is sourced from PubChem (CID 143990464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).