N-benzyl-5-chloro-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide

C26H20ClN3O3 — CID 135850139

About N-benzyl-5-chloro-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide

N-benzyl-5-chloro-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide (PubChem CID 135850139) has the molecular formula C26H20ClN3O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is N-benzyl-5-chloro-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-5-chloro-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide
• PubChem CID: 135850139
• Molecular Formula: C26H20ClN3O3
• Molecular Weight: 457.92 g/mol
• Exact Mass: 457.12
• IUPAC Name: N-benzyl-5-chloro-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)oc2ccc(Cl)cc12
• InChI: InChI=1S/C26H20ClN3O3/c1-16-20-13-18(27)11-12-22(20)33-24(16)26(32)30(14-17-7-3-2-4-8-17)15-23-28-21-10-6-5-9-19(21)25(31)29-23/h2-13H,14-15H2,1H3,(H,28,29,31)
• InChIKey: GBEPSCHRLWNXAX-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.92
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-benzyl-5-chloro-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide (CID 135850139) is N-benzyl-5-chloro-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-benzyl-5-chloro-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-benzyl-5-chloro-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)oc2ccc(Cl)cc12.

What is the InChIKey of N-benzyl-5-chloro-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide?

The InChIKey is GBEPSCHRLWNXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3/c1-16-20-13-18(27)11-12-22(20)33-24(16)26(32)30(14-17-7-3-2-4-8-17)15-23-28-21-10-6-5-9-19(21)25(31)29-23/h2-13H,14-15H2,1H3,(H,28,29,31).

What are the key properties of N-benzyl-5-chloro-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide?

N-benzyl-5-chloro-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide has a molecular weight of 457.92 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-chloro-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 135850139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).