2-[[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]-1-benzofuran-7-carboxamide

C22H15ClN4O3 — CID 175156096

IUPAC2-[[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2cc(CN3Cc4ccc(-c5ccnc(Cl)n5)cc4C3=O)oc12
InChIInChI=1S/C22H15ClN4O3/c23-22-25-7-6-18(26-22)12-4-5-14-10-27(21(29)17(14)9-12)11-15-8-13-2-1-3-16(20(24)28)19(13)30-15/h1-9H,10-11H2,(H2,24,28)
InChIKeyDTCJOGGSYKUTNE-UHFFFAOYSA-N
MW418.84 g/mol
LogP3.80
Rot. Bonds4

About 2-[[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]-1-benzofuran-7-carboxamide

2-[[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]-1-benzofuran-7-carboxamide (PubChem CID 175156096) has the molecular formula C22H15ClN4O3 and a molecular weight of 418.84 g/mol. Its IUPAC name is 2-[[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name2-[[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]-1-benzofuran-7-carboxamide
PubChem CID175156096
Molecular FormulaC22H15ClN4O3
Molecular Weight418.84 g/mol
Exact Mass418.08
IUPAC Name2-[[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2cc(CN3Cc4ccc(-c5ccnc(Cl)n5)cc4C3=O)oc12
InChIInChI=1S/C22H15ClN4O3/c23-22-25-7-6-18(26-22)12-4-5-14-10-27(21(29)17(14)9-12)11-15-8-13-2-1-3-16(20(24)28)19(13)30-15/h1-9H,10-11H2,(H2,24,28)
InChIKeyDTCJOGGSYKUTNE-UHFFFAOYSA-N
XLogP3.80
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]-1-benzofuran-7-carboxamide?
The IUPAC name of 2-[[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]-1-benzofuran-7-carboxamide (CID 175156096) is 2-[[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]-1-benzofuran-7-carboxamide.
What is the SMILES notation for 2-[[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]-1-benzofuran-7-carboxamide?
The canonical SMILES for 2-[[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]-1-benzofuran-7-carboxamide is NC(=O)c1cccc2cc(CN3Cc4ccc(-c5ccnc(Cl)n5)cc4C3=O)oc12.
What is the InChIKey of 2-[[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]-1-benzofuran-7-carboxamide?
The InChIKey is DTCJOGGSYKUTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O3/c23-22-25-7-6-18(26-22)12-4-5-14-10-27(21(29)17(14)9-12)11-15-8-13-2-1-3-16(20(24)28)19(13)30-15/h1-9H,10-11H2,(H2,24,28).
What are the key properties of 2-[[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]-1-benzofuran-7-carboxamide?
2-[[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]-1-benzofuran-7-carboxamide has a molecular weight of 418.84 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 175156096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).