6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(4-hydroxypiperidine-1-carbonyl)-2H-isoquinolin-1-one

C27H27Cl2FN4O4 — CID 178029179

About 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(4-hydroxypiperidine-1-carbonyl)-2H-isoquinolin-1-one

6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(4-hydroxypiperidine-1-carbonyl)-2H-isoquinolin-1-one (PubChem CID 178029179) has the molecular formula C27H27Cl2FN4O4 and a molecular weight of 561.44 g/mol. Its IUPAC name is 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(4-hydroxypiperidine-1-carbonyl)-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(4-hydroxypiperidine-1-carbonyl)-2H-isoquinolin-1-one
• PubChem CID: 178029179
• Molecular Formula: C27H27Cl2FN4O4
• Molecular Weight: 561.44 g/mol
• Exact Mass: 560.14
• IUPAC Name: 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(4-hydroxypiperidine-1-carbonyl)-2H-isoquinolin-1-one
• SMILES: CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(C(=O)N3CCC(O)CC3)[nH]c(=O)c2cc1F
• InChI: InChI=1S/C27H27Cl2FN4O4/c1-14-25-15(8-17(28)11-20(25)29)2-7-34(14)24(36)13-31-22-9-16-10-23(32-26(37)19(16)12-21(22)30)27(38)33-5-3-18(35)4-6-33/h8-12,14,18,31,35H,2-7,13H2,1H3,(H,32,37)
• InChIKey: FUQZEHSKTSRAHW-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 105.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.44
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(4-hydroxypiperidine-1-carbonyl)-2H-isoquinolin-1-one?

The IUPAC name of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(4-hydroxypiperidine-1-carbonyl)-2H-isoquinolin-1-one (CID 178029179) is 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(4-hydroxypiperidine-1-carbonyl)-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(4-hydroxypiperidine-1-carbonyl)-2H-isoquinolin-1-one?

The canonical SMILES for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(4-hydroxypiperidine-1-carbonyl)-2H-isoquinolin-1-one is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2cc(C(=O)N3CCC(O)CC3)[nH]c(=O)c2cc1F.

What is the InChIKey of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(4-hydroxypiperidine-1-carbonyl)-2H-isoquinolin-1-one?

The InChIKey is FUQZEHSKTSRAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2FN4O4/c1-14-25-15(8-17(28)11-20(25)29)2-7-34(14)24(36)13-31-22-9-16-10-23(32-26(37)19(16)12-21(22)30)27(38)33-5-3-18(35)4-6-33/h8-12,14,18,31,35H,2-7,13H2,1H3,(H,32,37).

What are the key properties of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(4-hydroxypiperidine-1-carbonyl)-2H-isoquinolin-1-one?

6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(4-hydroxypiperidine-1-carbonyl)-2H-isoquinolin-1-one has a molecular weight of 561.44 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-3-(4-hydroxypiperidine-1-carbonyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 178029179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).