ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C24H29FN2O5 — CID 46276431

About ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 46276431) has the molecular formula C24H29FN2O5 and a molecular weight of 444.50 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 46276431
• Molecular Formula: C24H29FN2O5
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.21
• IUPAC Name: ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: CCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1CC(=O)Nc1ccc(F)cc1C
• InChI: InChI=1S/C24H29FN2O5/c1-5-32-24(29)13-20-18-12-22(31-4)21(30-3)11-16(18)8-9-27(20)14-23(28)26-19-7-6-17(25)10-15(19)2/h6-7,10-12,20H,5,8-9,13-14H2,1-4H3,(H,26,28)
• InChIKey: PEYKYEGFDVSCCV-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.50
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 46276431) is ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1CC(=O)Nc1ccc(F)cc1C.

What is the InChIKey of ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The InChIKey is PEYKYEGFDVSCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O5/c1-5-32-24(29)13-20-18-12-22(31-4)21(30-3)11-16(18)8-9-27(20)14-23(28)26-19-7-6-17(25)10-15(19)2/h6-7,10-12,20H,5,8-9,13-14H2,1-4H3,(H,26,28).

What are the key properties of ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 444.50 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 46276431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).