7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

C37H39ClFN3O7 — CID 142670104

IUPAC7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccc(F)cc4)C4CC4)C4CN(C(=O)O)CC(C3)N4C(=O)O)cc2)cc1C
InChIInChI=1S/C37H39ClFN3O7/c1-22-17-31(38)33(18-23(22)2)49-16-15-48-29-11-5-25(6-12-29)30-19-28-20-40(36(44)45)21-32(42(28)37(46)47)34(30)35(43)41(27-9-10-27)14-13-24-3-7-26(39)8-4-24/h3-8,11-12,17-18,27-28,32H,9-10,13-16,19-21H2,1-2H3,(H,44,45)(H,46,47)
InChIKeyJORBOIYBAGADAH-UHFFFAOYSA-N
MW692.18 g/mol
LogP6.66
Rot. Bonds11

About 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (PubChem CID 142670104) has the molecular formula C37H39ClFN3O7 and a molecular weight of 692.18 g/mol. Its IUPAC name is 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.

Molecular Properties

Compound Name7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
PubChem CID142670104
Molecular FormulaC37H39ClFN3O7
Molecular Weight692.18 g/mol
Exact Mass691.25
IUPAC Name7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccc(F)cc4)C4CC4)C4CN(C(=O)O)CC(C3)N4C(=O)O)cc2)cc1C
InChIInChI=1S/C37H39ClFN3O7/c1-22-17-31(38)33(18-23(22)2)49-16-15-48-29-11-5-25(6-12-29)30-19-28-20-40(36(44)45)21-32(42(28)37(46)47)34(30)35(43)41(27-9-10-27)14-13-24-3-7-26(39)8-4-24/h3-8,11-12,17-18,27-28,32H,9-10,13-16,19-21H2,1-2H3,(H,44,45)(H,46,47)
InChIKeyJORBOIYBAGADAH-UHFFFAOYSA-N
XLogP6.66
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.18
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The IUPAC name of 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (CID 142670104) is 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.
What is the SMILES notation for 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The canonical SMILES for 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccc(F)cc4)C4CC4)C4CN(C(=O)O)CC(C3)N4C(=O)O)cc2)cc1C.
What is the InChIKey of 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The InChIKey is JORBOIYBAGADAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClFN3O7/c1-22-17-31(38)33(18-23(22)2)49-16-15-48-29-11-5-25(6-12-29)30-19-28-20-40(36(44)45)21-32(42(28)37(46)47)34(30)35(43)41(27-9-10-27)14-13-24-3-7-26(39)8-4-24/h3-8,11-12,17-18,27-28,32H,9-10,13-16,19-21H2,1-2H3,(H,44,45)(H,46,47).
What are the key properties of 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid has a molecular weight of 692.18 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is sourced from PubChem (CID 142670104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).