N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]acetamide

C52H58Cl2F2N8O5 — CID 162028486

About N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]acetamide

N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]acetamide (PubChem CID 162028486) has the molecular formula C52H58Cl2F2N8O5 and a molecular weight of 983.99 g/mol. Its IUPAC name is N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]acetamide
• PubChem CID: 162028486
• Molecular Formula: C52H58Cl2F2N8O5
• Molecular Weight: 983.99 g/mol
• Exact Mass: 982.39
• IUPAC Name: N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]acetamide
• SMILES: CC(=O)Nc1cc(Cl)c(C)cc1/C=C/C(=O)N1C2CN(Cc3ccc(F)cc3)CC1CN(C(C)=O)C2.CC(=O)Nc1cc(Cl)c(C)cc1/C=C/C(=O)N1C2CNCC1CN(Cc1ccc(F)cc1)C2
• InChI: InChI=1S/C27H30ClFN4O3.C25H28ClFN4O2/c1-17-10-21(26(11-25(17)28)30-18(2)34)6-9-27(36)33-23-13-31(12-20-4-7-22(29)8-5-20)14-24(33)16-32(15-23)19(3)35;1-16-9-19(24(10-23(16)26)29-17(2)32)5-8-25(33)31-21-11-28-12-22(31)15-30(14-21)13-18-3-6-20(27)7-4-18/h4-11,23-24H,12-16H2,1-3H3,(H,30,34);3-10,21-22,28H,11-15H2,1-2H3,(H,29,32)/b9-6+;8-5+
• InChIKey: YVRYHOBCIZAYFM-BOPXVLMBSA-N
• XLogP: 7.15
• TPSA: 137.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.99
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]acetamide?

The IUPAC name of N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]acetamide (CID 162028486) is N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]acetamide.

What is the SMILES notation for N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]acetamide?

The canonical SMILES for N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]acetamide is CC(=O)Nc1cc(Cl)c(C)cc1/C=C/C(=O)N1C2CN(Cc3ccc(F)cc3)CC1CN(C(C)=O)C2.CC(=O)Nc1cc(Cl)c(C)cc1/C=C/C(=O)N1C2CNCC1CN(Cc1ccc(F)cc1)C2.

What is the InChIKey of N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]acetamide?

The InChIKey is YVRYHOBCIZAYFM-BOPXVLMBSA-N. The full InChI is InChI=1S/C27H30ClFN4O3.C25H28ClFN4O2/c1-17-10-21(26(11-25(17)28)30-18(2)34)6-9-27(36)33-23-13-31(12-20-4-7-22(29)8-5-20)14-24(33)16-32(15-23)19(3)35;1-16-9-19(24(10-23(16)26)29-17(2)32)5-8-25(33)31-21-11-28-12-22(31)15-30(14-21)13-18-3-6-20(27)7-4-18/h4-11,23-24H,12-16H2,1-3H3,(H,30,34);3-10,21-22,28H,11-15H2,1-2H3,(H,29,32)/b9-6+;8-5+.

What are the key properties of N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]acetamide?

N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]acetamide has a molecular weight of 983.99 g/mol, XLogP of 7.15, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]acetamide is sourced from PubChem (CID 162028486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).