7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

C37H39BrFN3O8 — CID 142670068

About 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (PubChem CID 142670068) has the molecular formula C37H39BrFN3O8 and a molecular weight of 752.63 g/mol. Its IUPAC name is 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
• PubChem CID: 142670068
• Molecular Formula: C37H39BrFN3O8
• Molecular Weight: 752.63 g/mol
• Exact Mass: 751.19
• IUPAC Name: 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
• SMILES: COc1ccc(OCCN(C(=O)C2=C(c3ccc(CCCOc4cc(F)ccc4Br)cc3)CC3CN(C(=O)O)CC2N3C(=O)O)C2CC2)cc1
• InChI: InChI=1S/C37H39BrFN3O8/c1-48-28-11-13-29(14-12-28)49-18-16-41(26-9-10-26)35(43)34-30(20-27-21-40(36(44)45)22-32(34)42(27)37(46)47)24-6-4-23(5-7-24)3-2-17-50-33-19-25(39)8-15-31(33)38/h4-8,11-15,19,26-27,32H,2-3,9-10,16-18,20-22H2,1H3,(H,44,45)(H,46,47)
• InChIKey: OXYICUNFSUGGPK-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.63
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?

The IUPAC name of 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (CID 142670068) is 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.

What is the SMILES notation for 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?

The canonical SMILES for 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is COc1ccc(OCCN(C(=O)C2=C(c3ccc(CCCOc4cc(F)ccc4Br)cc3)CC3CN(C(=O)O)CC2N3C(=O)O)C2CC2)cc1.

What is the InChIKey of 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?

The InChIKey is OXYICUNFSUGGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39BrFN3O8/c1-48-28-11-13-29(14-12-28)49-18-16-41(26-9-10-26)35(43)34-30(20-27-21-40(36(44)45)22-32(34)42(27)37(46)47)24-6-4-23(5-7-24)3-2-17-50-33-19-25(39)8-15-31(33)38/h4-8,11-15,19,26-27,32H,2-3,9-10,16-18,20-22H2,1H3,(H,44,45)(H,46,47).

What are the key properties of 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?

7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid has a molecular weight of 752.63 g/mol, XLogP of 6.55, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is sourced from PubChem (CID 142670068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).