4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid

C27H29F2N3O4 — CID 155697616

About 4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid

4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 155697616) has the molecular formula C27H29F2N3O4 and a molecular weight of 497.54 g/mol. Its IUPAC name is 4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 155697616
• Molecular Formula: C27H29F2N3O4
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.21
• IUPAC Name: 4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1CCc2ccc3c(nc(C4CCC(C(=O)O)CC4)n3CC(F)(F)c3ccccc3)c2C1
• InChI: InChI=1S/C27H29F2N3O4/c1-36-26(35)31-14-13-17-11-12-22-23(21(17)15-31)30-24(18-7-9-19(10-8-18)25(33)34)32(22)16-27(28,29)20-5-3-2-4-6-20/h2-6,11-12,18-19H,7-10,13-16H2,1H3,(H,33,34)
• InChIKey: HVBSFOZZVQDEFC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (CID 155697616) is 4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid is COC(=O)N1CCc2ccc3c(nc(C4CCC(C(=O)O)CC4)n3CC(F)(F)c3ccccc3)c2C1.

What is the InChIKey of 4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is HVBSFOZZVQDEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O4/c1-36-26(35)31-14-13-17-11-12-22-23(21(17)15-31)30-24(18-7-9-19(10-8-18)25(33)34)32(22)16-27(28,29)20-5-3-2-4-6-20/h2-6,11-12,18-19H,7-10,13-16H2,1H3,(H,33,34).

What are the key properties of 4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?

4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 497.54 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155697616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).