3-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C27H32N4O3 — CID 85006901

About 3-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

3-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 85006901) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 85006901
• Molecular Formula: C27H32N4O3
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.25
• IUPAC Name: 3-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: O=C(NC1CCCCC1)N1CC2CC(C1)c1c(NCc3cc4ccccc4o3)ccc(=O)n1C2
• InChI: InChI=1S/C27H32N4O3/c32-25-11-10-23(28-14-22-13-19-6-4-5-9-24(19)34-22)26-20-12-18(16-31(25)26)15-30(17-20)27(33)29-21-7-2-1-3-8-21/h4-6,9-11,13,18,20-21,28H,1-3,7-8,12,14-17H2,(H,29,33)
• InChIKey: KYKJJTBWYXRZKV-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 79.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of 3-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 85006901) is 3-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for 3-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for 3-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is O=C(NC1CCCCC1)N1CC2CC(C1)c1c(NCc3cc4ccccc4o3)ccc(=O)n1C2.

What is the InChIKey of 3-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is KYKJJTBWYXRZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c32-25-11-10-23(28-14-22-13-19-6-4-5-9-24(19)34-22)26-20-12-18(16-31(25)26)15-30(17-20)27(33)29-21-7-2-1-3-8-21/h4-6,9-11,13,18,20-21,28H,1-3,7-8,12,14-17H2,(H,29,33).

What are the key properties of 3-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

3-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 85006901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).