4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid;methyl carbonochloridate;methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 4-[3-(2,2-difluoro-2-phenylethyl)-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylate

C83H92ClF6N9O12 — CID 165046711

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;methyl carbonochloridate;methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 4-[3-(2,2-difluoro-2-phenylethyl)-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylate

4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid;methyl carbonochloridate;methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 4-[3-(2,2-difluoro-2-phenylethyl)-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylate (PubChem CID 165046711) has the molecular formula C83H92ClF6N9O12 and a molecular weight of 1557.14 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;methyl carbonochloridate;methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 4-[3-(2,2-difluoro-2-phenylethyl)-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylate.

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;methyl carbonochloridate;methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 4-[3-(2,2-difluoro-2-phenylethyl)-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylate
• PubChem CID: 165046711
• Molecular Formula: C83H92ClF6N9O12
• Molecular Weight: 1557.14 g/mol
• Exact Mass: 1555.65
• 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;methyl carbonochloridate;methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 4-[3-(2,2-difluoro-2-phenylethyl)-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(c2nc3c4c(ccc3n2CC(F)(F)c2ccccc2)CCN(C(=O)OC)C4)CC1.COC(=O)C1CCC(c2nc3c4c(ccc3n2CC(F)(F)c2ccccc2)CCNC4)CC1.COC(=O)Cl.COC(=O)N1CCc2ccc3c(nc(C4CCC(C(=O)O)CC4)n3CC(F)(F)c3ccccc3)c2C1
• InChI: InChI=1S/C28H31F2N3O4.C27H29F2N3O4.C26H29F2N3O2.C2H3ClO2/c1-36-26(34)20-10-8-19(9-11-20)25-31-24-22-16-32(27(35)37-2)15-14-18(22)12-13-23(24)33(25)17-28(29,30)21-6-4-3-5-7-21;1-36-26(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;1-33-25(32)19-9-7-18(8-10-19)24-30-23-21-15-29-14-13-17(21)11-12-22(23)31(24)16-26(27,28)20-5-3-2-4-6-20;1-5-2(3)4/h3-7,12-13,19-20H,8-11,14-17H2,1-2H3;2-6,11-12,18-19H,7-10,13-16H2,1H3,(H,33,34);2-6,11-12,18-19,29H,7-10,13-16H2,1H3;1H3
• InChIKey: PAEPXOKVLYQDFZ-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 240.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1557.14
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

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;methyl carbonochloridate;methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 4-[3-(2,2-difluoro-2-phenylethyl)-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylate?

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;methyl carbonochloridate;methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 4-[3-(2,2-difluoro-2-phenylethyl)-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylate (CID 165046711) 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;methyl carbonochloridate;methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 4-[3-(2,2-difluoro-2-phenylethyl)-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylate.

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;methyl carbonochloridate;methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 4-[3-(2,2-difluoro-2-phenylethyl)-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylate?

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;methyl carbonochloridate;methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 4-[3-(2,2-difluoro-2-phenylethyl)-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nc3c4c(ccc3n2CC(F)(F)c2ccccc2)CCN(C(=O)OC)C4)CC1.COC(=O)C1CCC(c2nc3c4c(ccc3n2CC(F)(F)c2ccccc2)CCNC4)CC1.COC(=O)Cl.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;methyl carbonochloridate;methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 4-[3-(2,2-difluoro-2-phenylethyl)-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylate?

The InChIKey is PAEPXOKVLYQDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O4.C27H29F2N3O4.C26H29F2N3O2.C2H3ClO2/c1-36-26(34)20-10-8-19(9-11-20)25-31-24-22-16-32(27(35)37-2)15-14-18(22)12-13-23(24)33(25)17-28(29,30)21-6-4-3-5-7-21;1-36-26(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;1-33-25(32)19-9-7-18(8-10-19)24-30-23-21-15-29-14-13-17(21)11-12-22(23)31(24)16-26(27,28)20-5-3-2-4-6-20;1-5-2(3)4/h3-7,12-13,19-20H,8-11,14-17H2,1-2H3;2-6,11-12,18-19H,7-10,13-16H2,1H3,(H,33,34);2-6,11-12,18-19,29H,7-10,13-16H2,1H3;1H3.

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;methyl carbonochloridate;methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 4-[3-(2,2-difluoro-2-phenylethyl)-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylate?

4-[3-(2,2-difluoro-2-phenylethyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid;methyl carbonochloridate;methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 4-[3-(2,2-difluoro-2-phenylethyl)-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylate has a molecular weight of 1557.14 g/mol, XLogP of 16.62, 15 rotatable bonds, 2 hydrogen bond donors, and 18 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;methyl carbonochloridate;methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 4-[3-(2,2-difluoro-2-phenylethyl)-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 165046711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).