3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione

C39H43F2N5O4 — CID 164720531

About 3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 164720531) has the molecular formula C39H43F2N5O4 and a molecular weight of 683.80 g/mol. Its IUPAC name is 3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 164720531
• Molecular Formula: C39H43F2N5O4
• Molecular Weight: 683.80 g/mol
• Exact Mass: 683.33
• IUPAC Name: 3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(F)c1CN1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1
• InChI: InChI=1S/C39H43F2N5O4/c1-44-22-32(31-21-27(40)5-8-30(31)39(44)49)26-19-34(41)33(36(20-26)50-2)23-45-15-13-29(14-16-45)46-17-11-25(12-18-46)24-3-6-28(7-4-24)42-35-9-10-37(47)43-38(35)48/h3-8,19-22,25,29,35,42H,9-18,23H2,1-2H3,(H,43,47,48)
• InChIKey: KBDZJYZEKIQSJW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.80
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 164720531) is 3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(F)c1CN1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.

What is the InChIKey of 3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is KBDZJYZEKIQSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F2N5O4/c1-44-22-32(31-21-27(40)5-8-30(31)39(44)49)26-19-34(41)33(36(20-26)50-2)23-45-15-13-29(14-16-45)46-17-11-25(12-18-46)24-3-6-28(7-4-24)42-35-9-10-37(47)43-38(35)48/h3-8,19-22,25,29,35,42H,9-18,23H2,1-2H3,(H,43,47,48).

What are the key properties of 3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione?

3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 683.80 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).