cis-(1R,3R)-3-[10-(4-fluoro-3-methoxyphenyl)-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-methylcyclopentane-1-carboxylic acid

C27H29FN4O4 — CID 166782190

About cis-(1R,3R)-3-[10-(4-fluoro-3-methoxyphenyl)-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-methylcyclopentane-1-carboxylic acid

cis-(1R,3R)-3-[10-(4-fluoro-3-methoxyphenyl)-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-methylcyclopentane-1-carboxylic acid (PubChem CID 166782190) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is cis-(1R,3R)-3-[10-(4-fluoro-3-methoxyphenyl)-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-methylcyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3R)-3-[10-(4-fluoro-3-methoxyphenyl)-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-methylcyclopentane-1-carboxylic acid
• PubChem CID: 166782190
• Molecular Formula: C27H29FN4O4
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.22
• IUPAC Name: cis-(1R,3R)-3-[10-(4-fluoro-3-methoxyphenyl)-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-methylcyclopentane-1-carboxylic acid
• SMILES: COc1cc(-n2c(C3CCOCC3)c([C@@H]3CC[C@@](C)(C(=O)O)C3)c3nc4[nH]ncc4cc32)ccc1F
• InChI: InChI=1S/C27H29FN4O4/c1-27(26(33)34)8-5-16(13-27)22-23-20(11-17-14-29-31-25(17)30-23)32(24(22)15-6-9-36-10-7-15)18-3-4-19(28)21(12-18)35-2/h3-4,11-12,14-16H,5-10,13H2,1-2H3,(H,33,34)(H,29,30,31)/t16-,27-/m1/s1
• InChIKey: KWZVCOBFOASXSL-CHAGWJKLSA-N
• XLogP: 5.30
• TPSA: 102.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[10-(4-fluoro-3-methoxyphenyl)-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-methylcyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1R,3R)-3-[10-(4-fluoro-3-methoxyphenyl)-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-methylcyclopentane-1-carboxylic acid (CID 166782190) is cis-(1R,3R)-3-[10-(4-fluoro-3-methoxyphenyl)-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-methylcyclopentane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3R)-3-[10-(4-fluoro-3-methoxyphenyl)-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-methylcyclopentane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3R)-3-[10-(4-fluoro-3-methoxyphenyl)-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-methylcyclopentane-1-carboxylic acid is COc1cc(-n2c(C3CCOCC3)c([C@@H]3CC[C@@](C)(C(=O)O)C3)c3nc4[nH]ncc4cc32)ccc1F.

What is the InChIKey of cis-(1R,3R)-3-[10-(4-fluoro-3-methoxyphenyl)-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-methylcyclopentane-1-carboxylic acid?

The InChIKey is KWZVCOBFOASXSL-CHAGWJKLSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-27(26(33)34)8-5-16(13-27)22-23-20(11-17-14-29-31-25(17)30-23)32(24(22)15-6-9-36-10-7-15)18-3-4-19(28)21(12-18)35-2/h3-4,11-12,14-16H,5-10,13H2,1-2H3,(H,33,34)(H,29,30,31)/t16-,27-/m1/s1.

What are the key properties of cis-(1R,3R)-3-[10-(4-fluoro-3-methoxyphenyl)-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-methylcyclopentane-1-carboxylic acid?

cis-(1R,3R)-3-[10-(4-fluoro-3-methoxyphenyl)-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-methylcyclopentane-1-carboxylic acid has a molecular weight of 492.55 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3R)-3-[10-(4-fluoro-3-methoxyphenyl)-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-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 166782190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).