6-[benzyl(cyclopropyl)carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

C34H34F3N3O4 — CID 142670243

About 6-[benzyl(cyclopropyl)carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

6-[benzyl(cyclopropyl)carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 142670243) has the molecular formula C34H34F3N3O4 and a molecular weight of 605.66 g/mol. Its IUPAC name is 6-[benzyl(cyclopropyl)carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

• Compound Name: 6-[benzyl(cyclopropyl)carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
• PubChem CID: 142670243
• Molecular Formula: C34H34F3N3O4
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.25
• IUPAC Name: 6-[benzyl(cyclopropyl)carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
• SMILES: O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)CC2CNCC1N2C(=O)O)N(Cc1ccccc1)C1CC1
• InChI: InChI=1S/C34H34F3N3O4/c35-27-14-15-28(36)32(31(27)37)44-16-4-7-21-8-10-23(11-9-21)26-17-25-18-38-19-29(40(25)34(42)43)30(26)33(41)39(24-12-13-24)20-22-5-2-1-3-6-22/h1-3,5-6,8-11,14-15,24-25,29,38H,4,7,12-13,16-20H2,(H,42,43)
• InChIKey: SLZIFPLGTHKQAK-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl(cyclopropyl)carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The IUPAC name of 6-[benzyl(cyclopropyl)carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 142670243) is 6-[benzyl(cyclopropyl)carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

What is the SMILES notation for 6-[benzyl(cyclopropyl)carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The canonical SMILES for 6-[benzyl(cyclopropyl)carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)CC2CNCC1N2C(=O)O)N(Cc1ccccc1)C1CC1.

What is the InChIKey of 6-[benzyl(cyclopropyl)carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The InChIKey is SLZIFPLGTHKQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N3O4/c35-27-14-15-28(36)32(31(27)37)44-16-4-7-21-8-10-23(11-9-21)26-17-25-18-38-19-29(40(25)34(42)43)30(26)33(41)39(24-12-13-24)20-22-5-2-1-3-6-22/h1-3,5-6,8-11,14-15,24-25,29,38H,4,7,12-13,16-20H2,(H,42,43).

What are the key properties of 6-[benzyl(cyclopropyl)carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

6-[benzyl(cyclopropyl)carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 605.66 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[benzyl(cyclopropyl)carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 142670243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).