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

C34H33F4N3O4 — CID 142670384

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

6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 142670384) has the molecular formula C34H33F4N3O4 and a molecular weight of 623.65 g/mol. Its IUPAC name is 6-[cyclopropyl-[(2-fluorophenyl)methyl]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-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
• PubChem CID: 142670384
• Molecular Formula: C34H33F4N3O4
• Molecular Weight: 623.65 g/mol
• Exact Mass: 623.24
• IUPAC Name: 6-[cyclopropyl-[(2-fluorophenyl)methyl]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(Cc1ccccc1F)C1CC1
• InChI: InChI=1S/C34H33F4N3O4/c35-26-6-2-1-5-22(26)19-40(23-11-12-23)33(42)30-25(16-24-17-39-18-29(30)41(24)34(43)44)21-9-7-20(8-10-21)4-3-15-45-32-28(37)14-13-27(36)31(32)38/h1-2,5-10,13-14,23-24,29,39H,3-4,11-12,15-19H2,(H,43,44)
• InChIKey: UJRUTUOGTAOXGC-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.65
LogP ≤ 5	5.92
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-[cyclopropyl-[(2-fluorophenyl)methyl]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-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 142670384) is 6-[cyclopropyl-[(2-fluorophenyl)methyl]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-[cyclopropyl-[(2-fluorophenyl)methyl]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-[cyclopropyl-[(2-fluorophenyl)methyl]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(Cc1ccccc1F)C1CC1.

What is the InChIKey of 6-[cyclopropyl-[(2-fluorophenyl)methyl]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 UJRUTUOGTAOXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N3O4/c35-26-6-2-1-5-22(26)19-40(23-11-12-23)33(42)30-25(16-24-17-39-18-29(30)41(24)34(43)44)21-9-7-20(8-10-21)4-3-15-45-32-28(37)14-13-27(36)31(32)38/h1-2,5-10,13-14,23-24,29,39H,3-4,11-12,15-19H2,(H,43,44).

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

6-[cyclopropyl-[(2-fluorophenyl)methyl]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 623.65 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[cyclopropyl-[(2-fluorophenyl)methyl]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 142670384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).