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

C31H34FN7O7 — CID 175183348

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

3-amino-N-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 175183348) has the molecular formula C31H34FN7O7 and a molecular weight of 635.65 g/mol. Its IUPAC name is 3-amino-N-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide.

Molecular Properties

• Compound Name: 3-amino-N-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
• PubChem CID: 175183348
• Molecular Formula: C31H34FN7O7
• Molecular Weight: 635.65 g/mol
• Exact Mass: 635.25
• IUPAC Name: 3-amino-N-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
• SMILES: COc1cc(N)c(F)c(C(=O)NC2CCN(C(=O)N3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1
• InChI: InChI=1S/C31H34FN7O7/c1-46-18-15-20(26(32)21(33)16-18)27(41)34-17-7-9-37(10-8-17)31(45)38-13-11-36(12-14-38)22-4-2-3-19-25(22)30(44)39(29(19)43)23-5-6-24(40)35-28(23)42/h2-4,15-17,23H,5-14,33H2,1H3,(H,34,41)(H,35,40,42)
• InChIKey: ZFLIZHJPTFJHPH-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 174.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.65
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide?

The IUPAC name of 3-amino-N-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (CID 175183348) is 3-amino-N-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide.

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

The canonical SMILES for 3-amino-N-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is COc1cc(N)c(F)c(C(=O)NC2CCN(C(=O)N3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1.

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

The InChIKey is ZFLIZHJPTFJHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O7/c1-46-18-15-20(26(32)21(33)16-18)27(41)34-17-7-9-37(10-8-17)31(45)38-13-11-36(12-14-38)22-4-2-3-19-25(22)30(44)39(29(19)43)23-5-6-24(40)35-28(23)42/h2-4,15-17,23H,5-14,33H2,1H3,(H,34,41)(H,35,40,42).

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

3-amino-N-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 635.65 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 175183348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).