7-[[2-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

C32H29ClN4O4 — CID 142258147

About 7-[[2-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

7-[[2-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (PubChem CID 142258147) has the molecular formula C32H29ClN4O4 and a molecular weight of 569.06 g/mol. Its IUPAC name is 7-[[2-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: 7-[[2-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
• PubChem CID: 142258147
• Molecular Formula: C32H29ClN4O4
• Molecular Weight: 569.06 g/mol
• Exact Mass: 568.19
• IUPAC Name: 7-[[2-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
• SMILES: CN(CCc1cc2ccccc2o1)Cc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CC(=O)N2C
• InChI: InChI=1S/C32H29ClN4O4/c1-35(12-11-24-15-22-5-3-4-6-28(22)41-24)17-21-13-25-30-27(14-21)36(2)29(38)19-37(30)18-26(31(25)39)32(40)34-16-20-7-9-23(33)10-8-20/h3-10,13-15,18H,11-12,16-17,19H2,1-2H3,(H,34,40)
• InChIKey: OYGKXNSAWXGMSY-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 87.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.06
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

The IUPAC name of 7-[[2-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (CID 142258147) is 7-[[2-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.

What is the SMILES notation for 7-[[2-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

The canonical SMILES for 7-[[2-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is CN(CCc1cc2ccccc2o1)Cc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CC(=O)N2C.

What is the InChIKey of 7-[[2-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

The InChIKey is OYGKXNSAWXGMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O4/c1-35(12-11-24-15-22-5-3-4-6-28(22)41-24)17-21-13-25-30-27(14-21)36(2)29(38)19-37(30)18-26(31(25)39)32(40)34-16-20-7-9-23(33)10-8-20/h3-10,13-15,18H,11-12,16-17,19H2,1-2H3,(H,34,40).

What are the key properties of 7-[[2-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

7-[[2-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide has a molecular weight of 569.06 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is sourced from PubChem (CID 142258147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).