3-acetyl-7-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C34H37F2N3O3 — CID 142670187

About 3-acetyl-7-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

3-acetyl-7-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 142670187) has the molecular formula C34H37F2N3O3 and a molecular weight of 573.68 g/mol. Its IUPAC name is 3-acetyl-7-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

• Compound Name: 3-acetyl-7-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 142670187
• Molecular Formula: C34H37F2N3O3
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.28
• IUPAC Name: 3-acetyl-7-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• SMILES: CC(=O)N1CC2CC(c3ccc(CCCOc4cc(F)ccc4F)cc3)=C(C(=O)NCCc3ccccc3C)C(C1)N2
• InChI: InChI=1S/C34H37F2N3O3/c1-22-6-3-4-8-25(22)15-16-37-34(41)33-29(19-28-20-39(23(2)40)21-31(33)38-28)26-11-9-24(10-12-26)7-5-17-42-32-18-27(35)13-14-30(32)36/h3-4,6,8-14,18,28,31,38H,5,7,15-17,19-21H2,1-2H3,(H,37,41)
• InChIKey: UAFJETXBKQCBCX-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of 3-acetyl-7-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 142670187) is 3-acetyl-7-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

What is the SMILES notation for 3-acetyl-7-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The canonical SMILES for 3-acetyl-7-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is CC(=O)N1CC2CC(c3ccc(CCCOc4cc(F)ccc4F)cc3)=C(C(=O)NCCc3ccccc3C)C(C1)N2.

What is the InChIKey of 3-acetyl-7-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The InChIKey is UAFJETXBKQCBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N3O3/c1-22-6-3-4-8-25(22)15-16-37-34(41)33-29(19-28-20-39(23(2)40)21-31(33)38-28)26-11-9-24(10-12-26)7-5-17-42-32-18-27(35)13-14-30(32)36/h3-4,6,8-14,18,28,31,38H,5,7,15-17,19-21H2,1-2H3,(H,37,41).

What are the key properties of 3-acetyl-7-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

3-acetyl-7-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 573.68 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-7-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 142670187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).