methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate

C28H31F2N3O4 — CID 164806849

IUPACmethyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
SMILESCOC(=O)C1CCC(c2nc3c4c(ccc3n2CC(F)(F)c2ccccc2)CCN(C(=O)OC)C4)CC1
InChIInChI=1S/C28H31F2N3O4/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/h3-7,12-13,19-20H,8-11,14-17H2,1-2H3
InChIKeyJLORLLYFNHCNRL-UHFFFAOYSA-N
MW511.57 g/mol
LogP5.40
Rot. Bonds5

About methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate

methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (PubChem CID 164806849) has the molecular formula C28H31F2N3O4 and a molecular weight of 511.57 g/mol. Its IUPAC name is methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
PubChem CID164806849
Molecular FormulaC28H31F2N3O4
Molecular Weight511.57 g/mol
Exact Mass511.23
IUPAC Namemethyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
SMILESCOC(=O)C1CCC(c2nc3c4c(ccc3n2CC(F)(F)c2ccccc2)CCN(C(=O)OC)C4)CC1
InChIInChI=1S/C28H31F2N3O4/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/h3-7,12-13,19-20H,8-11,14-17H2,1-2H3
InChIKeyJLORLLYFNHCNRL-UHFFFAOYSA-N
XLogP5.40
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
The IUPAC name of methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (CID 164806849) is methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
The canonical SMILES for methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate is COC(=O)C1CCC(c2nc3c4c(ccc3n2CC(F)(F)c2ccccc2)CCN(C(=O)OC)C4)CC1.
What is the InChIKey of methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
The InChIKey is JLORLLYFNHCNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O4/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/h3-7,12-13,19-20H,8-11,14-17H2,1-2H3.
What are the key properties of methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate has a molecular weight of 511.57 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-difluoro-2-phenylethyl)-2-(4-methoxycarbonylcyclohexyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate is sourced from PubChem (CID 164806849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).