2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide

C27H22ClN7O2 — CID 45482074

About 2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide

2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide (PubChem CID 45482074) has the molecular formula C27H22ClN7O2 and a molecular weight of 511.97 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide
• PubChem CID: 45482074
• Molecular Formula: C27H22ClN7O2
• Molecular Weight: 511.97 g/mol
• Exact Mass: 511.15
• IUPAC Name: 2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide
• SMILES: O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C27H22ClN7O2/c28-20-11-4-9-19(15-20)16-23(36)29-27-31-24-21(26-30-25(33-35(26)27)22-12-6-14-37-22)17-34(32-24)13-5-10-18-7-2-1-3-8-18/h1-4,6-9,11-12,14-15,17H,5,10,13,16H2,(H,29,31,32,36)
• InChIKey: SYESLDXKRRTBBZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 103.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.97
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide?

The IUPAC name of 2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide (CID 45482074) is 2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide.

What is the SMILES notation for 2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide?

The canonical SMILES for 2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide is O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12.

What is the InChIKey of 2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide?

The InChIKey is SYESLDXKRRTBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O2/c28-20-11-4-9-19(15-20)16-23(36)29-27-31-24-21(26-30-25(33-35(26)27)22-12-6-14-37-22)17-34(32-24)13-5-10-18-7-2-1-3-8-18/h1-4,6-9,11-12,14-15,17H,5,10,13,16H2,(H,29,31,32,36).

What are the key properties of 2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide?

2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide has a molecular weight of 511.97 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide is sourced from PubChem (CID 45482074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).