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

C26H26F2N4O3 — CID 168755093

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

1-fluoro-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-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 168755093) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-fluoro-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-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: 1-fluoro-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-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: 168755093
• Molecular Formula: C26H26F2N4O3
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.20
• IUPAC Name: 1-fluoro-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-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: O=C(O)C1(F)CCC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4nc23)CC1
• InChI: InChI=1S/C26H26F2N4O3/c27-18-1-3-19(4-2-18)32-20-13-17-14-29-31-24(17)30-22(20)21(23(32)16-7-11-35-12-8-16)15-5-9-26(28,10-6-15)25(33)34/h1-4,13-16H,5-12H2,(H,33,34)(H,29,30,31)
• InChIKey: WQYFGTNRXSVVIE-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-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 1-fluoro-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-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 168755093) is 1-fluoro-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-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 1-fluoro-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-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 1-fluoro-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-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 O=C(O)C1(F)CCC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4nc23)CC1.

What is the InChIKey of 1-fluoro-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-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 WQYFGTNRXSVVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c27-18-1-3-19(4-2-18)32-20-13-17-14-29-31-24(17)30-22(20)21(23(32)16-7-11-35-12-8-16)15-5-9-26(28,10-6-15)25(33)34/h1-4,13-16H,5-12H2,(H,33,34)(H,29,30,31).

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

1-fluoro-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-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 480.52 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-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 168755093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).