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

C27H30ClFN4O3 — CID 58946761

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-[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 (PubChem CID 58946761) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 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.

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
• PubChem CID: 58946761
• Molecular Formula: C27H30ClFN4O3
• Molecular Weight: 513.01 g/mol
• Exact Mass: 512.20
• 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
• SMILES: CC(=O)Nc1cc(Cl)c(C)cc1/C=C/C(=O)N1C2CN(Cc3ccc(F)cc3)CC1CN(C(C)=O)C2
• InChI: InChI=1S/C27H30ClFN4O3/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/h4-11,23-24H,12-16H2,1-3H3,(H,30,34)/b9-6+
• InChIKey: PXKCWYFRQJCUEH-RMKNXTFCSA-N
• XLogP: 3.70
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.01
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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?

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 (CID 58946761) 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.

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?

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 is CC(=O)Nc1cc(Cl)c(C)cc1/C=C/C(=O)N1C2CN(Cc3ccc(F)cc3)CC1CN(C(C)=O)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?

The InChIKey is PXKCWYFRQJCUEH-RMKNXTFCSA-N. The full InChI is InChI=1S/C27H30ClFN4O3/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/h4-11,23-24H,12-16H2,1-3H3,(H,30,34)/b9-6+.

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-[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 has a molecular weight of 513.01 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 58946761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).