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

C28H31F2N3O4 — CID 164806803

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

4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 164806803) has the molecular formula C28H31F2N3O4 and a molecular weight of 511.57 g/mol. Its IUPAC name is 4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 164806803
• Molecular Formula: C28H31F2N3O4
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.23
• IUPAC Name: 4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-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)n3[C@@H](C)C(F)(F)c3ccccc3)c2C1
• InChI: InChI=1S/C28H31F2N3O4/c1-17(28(29,30)21-6-4-3-5-7-21)33-23-13-12-18-14-15-32(27(36)37-2)16-22(18)24(23)31-25(33)19-8-10-20(11-9-19)26(34)35/h3-7,12-13,17,19-20H,8-11,14-16H2,1-2H3,(H,34,35)/t17-,19?,20?/m0/s1
• InChIKey: JMSJLMNEURCARI-KKXNLOMOSA-N
• XLogP: 5.87
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (CID 164806803) is 4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-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-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-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)n3[C@@H](C)C(F)(F)c3ccccc3)c2C1.

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

The InChIKey is JMSJLMNEURCARI-KKXNLOMOSA-N. The full InChI is InChI=1S/C28H31F2N3O4/c1-17(28(29,30)21-6-4-3-5-7-21)33-23-13-12-18-14-15-32(27(36)37-2)16-22(18)24(23)31-25(33)19-8-10-20(11-9-19)26(34)35/h3-7,12-13,17,19-20H,8-11,14-16H2,1-2H3,(H,34,35)/t17-,19?,20?/m0/s1.

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

4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 511.57 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164806803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).