4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethoxy)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid

C28H31FN4O5 — CID 166558784

About 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethoxy)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid

4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethoxy)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid (PubChem CID 166558784) has the molecular formula C28H31FN4O5 and a molecular weight of 522.58 g/mol. Its IUPAC name is 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethoxy)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethoxy)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 166558784
• Molecular Formula: C28H31FN4O5
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.23
• IUPAC Name: 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethoxy)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid
• SMILES: COCOC1(c2c(C3CCC(C(=O)O)CC3)c3nc4[nH]ncc4cc3n2-c2ccc(F)c(OC)c2)CCC1
• InChI: InChI=1S/C28H31FN4O5/c1-36-15-38-28(10-3-11-28)25-23(16-4-6-17(7-5-16)27(34)35)24-21(12-18-14-30-32-26(18)31-24)33(25)19-8-9-20(29)22(13-19)37-2/h8-9,12-14,16-17H,3-7,10-11,15H2,1-2H3,(H,34,35)(H,30,31,32)
• InChIKey: NVJXWRZZIOUHMC-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 111.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethoxy)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethoxy)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid (CID 166558784) is 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethoxy)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethoxy)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethoxy)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid is COCOC1(c2c(C3CCC(C(=O)O)CC3)c3nc4[nH]ncc4cc3n2-c2ccc(F)c(OC)c2)CCC1.

What is the InChIKey of 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethoxy)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid?

The InChIKey is NVJXWRZZIOUHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O5/c1-36-15-38-28(10-3-11-28)25-23(16-4-6-17(7-5-16)27(34)35)24-21(12-18-14-30-32-26(18)31-24)33(25)19-8-9-20(29)22(13-19)37-2/h8-9,12-14,16-17H,3-7,10-11,15H2,1-2H3,(H,34,35)(H,30,31,32).

What are the key properties of 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethoxy)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid?

4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethoxy)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid has a molecular weight of 522.58 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethoxy)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166558784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).