3-amino-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-2-yl]methyl]-2-fluoro-5-methoxybenzamide

C31H37FN6O7 — CID 175196211

About 3-amino-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-2-yl]methyl]-2-fluoro-5-methoxybenzamide

3-amino-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-2-yl]methyl]-2-fluoro-5-methoxybenzamide (PubChem CID 175196211) has the molecular formula C31H37FN6O7 and a molecular weight of 624.67 g/mol. Its IUPAC name is 3-amino-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-2-yl]methyl]-2-fluoro-5-methoxybenzamide.

Molecular Properties

• Compound Name: 3-amino-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-2-yl]methyl]-2-fluoro-5-methoxybenzamide
• PubChem CID: 175196211
• Molecular Formula: C31H37FN6O7
• Molecular Weight: 624.67 g/mol
• Exact Mass: 624.27
• IUPAC Name: 3-amino-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-2-yl]methyl]-2-fluoro-5-methoxybenzamide
• SMILES: COc1cc(N)c(F)c(C(=O)NCC2CCCCN2CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C31H37FN6O7/c1-44-19-15-21(27(32)22(33)16-19)28(40)35-17-18-5-2-3-11-37(18)12-14-45-13-10-34-23-7-4-6-20-26(23)31(43)38(30(20)42)24-8-9-25(39)36-29(24)41/h4,6-7,15-16,18,24,34H,2-3,5,8-14,17,33H2,1H3,(H,35,40)(H,36,39,41)
• InChIKey: DNOONUYWOBWSMH-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 172.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.67
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-2-yl]methyl]-2-fluoro-5-methoxybenzamide?

The IUPAC name of 3-amino-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-2-yl]methyl]-2-fluoro-5-methoxybenzamide (CID 175196211) is 3-amino-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-2-yl]methyl]-2-fluoro-5-methoxybenzamide.

What is the SMILES notation for 3-amino-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-2-yl]methyl]-2-fluoro-5-methoxybenzamide?

The canonical SMILES for 3-amino-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-2-yl]methyl]-2-fluoro-5-methoxybenzamide is COc1cc(N)c(F)c(C(=O)NCC2CCCCN2CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1.

What is the InChIKey of 3-amino-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-2-yl]methyl]-2-fluoro-5-methoxybenzamide?

The InChIKey is DNOONUYWOBWSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O7/c1-44-19-15-21(27(32)22(33)16-19)28(40)35-17-18-5-2-3-11-37(18)12-14-45-13-10-34-23-7-4-6-20-26(23)31(43)38(30(20)42)24-8-9-25(39)36-29(24)41/h4,6-7,15-16,18,24,34H,2-3,5,8-14,17,33H2,1H3,(H,35,40)(H,36,39,41).

What are the key properties of 3-amino-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-2-yl]methyl]-2-fluoro-5-methoxybenzamide?

3-amino-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-2-yl]methyl]-2-fluoro-5-methoxybenzamide has a molecular weight of 624.67 g/mol, XLogP of 1.53, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-2-yl]methyl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 175196211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).