3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxylic acid

C20H17FN2O4 — CID 89463868

IUPAC3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxylic acid
SMILESCOc1cc2c(cc1OC)-c1nc(C(=O)O)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C20H17FN2O4/c1-26-15-9-11-6-7-23-18(12-4-3-5-13(21)8-12)17(20(24)25)22-19(23)14(11)10-16(15)27-2/h3-5,8-10H,6-7H2,1-2H3,(H,24,25)
InChIKeyYFUXWDDGTIZSOI-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.63
Rot. Bonds4

About 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxylic acid

3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxylic acid (PubChem CID 89463868) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxylic acid
PubChem CID89463868
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxylic acid
SMILESCOc1cc2c(cc1OC)-c1nc(C(=O)O)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C20H17FN2O4/c1-26-15-9-11-6-7-23-18(12-4-3-5-13(21)8-12)17(20(24)25)22-19(23)14(11)10-16(15)27-2/h3-5,8-10H,6-7H2,1-2H3,(H,24,25)
InChIKeyYFUXWDDGTIZSOI-UHFFFAOYSA-N
XLogP3.63
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxylic acid?
The IUPAC name of 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxylic acid (CID 89463868) is 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxylic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxylic acid?
The canonical SMILES for 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxylic acid is COc1cc2c(cc1OC)-c1nc(C(=O)O)c(-c3cccc(F)c3)n1CC2.
What is the InChIKey of 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxylic acid?
The InChIKey is YFUXWDDGTIZSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4/c1-26-15-9-11-6-7-23-18(12-4-3-5-13(21)8-12)17(20(24)25)22-19(23)14(11)10-16(15)27-2/h3-5,8-10H,6-7H2,1-2H3,(H,24,25).
What are the key properties of 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxylic acid?
3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxylic acid has a molecular weight of 368.36 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxylic acid is sourced from PubChem (CID 89463868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).