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]-1-methylcyclohexane-1-carboxylic acid

C27H29FN4O3 — CID 168754553

About 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]-1-methylcyclohexane-1-carboxylic acid

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]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 168754553) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 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]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 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]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 168754553
• Molecular Formula: C27H29FN4O3
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.22
• IUPAC Name: 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]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4nc23)CC1
• InChI: InChI=1S/C27H29FN4O3/c1-27(26(33)34)10-6-16(7-11-27)22-23-21(14-18-15-29-31-25(18)30-23)32(20-4-2-19(28)3-5-20)24(22)17-8-12-35-13-9-17/h2-5,14-17H,6-13H2,1H3,(H,33,34)(H,29,30,31)
• InChIKey: IKBHSUDDHZBLIY-UHFFFAOYSA-N
• XLogP: 5.68
• 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	476.55
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 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]-1-methylcyclohexane-1-carboxylic acid (CID 168754553) is 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]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 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]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 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]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4nc23)CC1.

What is the InChIKey of 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]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is IKBHSUDDHZBLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-27(26(33)34)10-6-16(7-11-27)22-23-21(14-18-15-29-31-25(18)30-23)32(20-4-2-19(28)3-5-20)24(22)17-8-12-35-13-9-17/h2-5,14-17H,6-13H2,1H3,(H,33,34)(H,29,30,31).

What are the key properties of 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]-1-methylcyclohexane-1-carboxylic acid?

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]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 476.55 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 168754553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).