3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C28H38FNO7 — CID 163396143

About 3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 163396143) has the molecular formula C28H38FNO7 and a molecular weight of 519.61 g/mol. Its IUPAC name is 3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 163396143
• Molecular Formula: C28H38FNO7
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.26
• IUPAC Name: 3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: COc1cc(F)c(OC2CCC(C)(C(=O)OC(C)(C)C)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)O
• InChI: InChI=1S/C28H38FNO7/c1-27(2,3)37-26(34)28(4)10-8-17(9-11-28)36-21-13-18(20(35-5)14-19(21)29)24(31)30-23-16-7-6-15(12-16)22(23)25(32)33/h13-17,22-23H,6-12H2,1-5H3,(H,30,31)(H,32,33)
• InChIKey: WFAOMRDKPPNCNW-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 163396143) is 3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is COc1cc(F)c(OC2CCC(C)(C(=O)OC(C)(C)C)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)O.

What is the InChIKey of 3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is WFAOMRDKPPNCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FNO7/c1-27(2,3)37-26(34)28(4)10-8-17(9-11-28)36-21-13-18(20(35-5)14-19(21)29)24(31)30-23-16-7-6-15(12-16)22(23)25(32)33/h13-17,22-23H,6-12H2,1-5H3,(H,30,31)(H,32,33).

What are the key properties of 3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?

3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 519.61 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 163396143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).