4-[7-[2-[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-2,2-dihydroxyethyl]-1,1-dihydroxy-3-oxoisoindol-2-yl]-N-methyl-5-oxopentanamide

C29H36FN3O10 — CID 145070862

About 4-[7-[2-[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-2,2-dihydroxyethyl]-1,1-dihydroxy-3-oxoisoindol-2-yl]-N-methyl-5-oxopentanamide

4-[7-[2-[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-2,2-dihydroxyethyl]-1,1-dihydroxy-3-oxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 145070862) has the molecular formula C29H36FN3O10 and a molecular weight of 605.62 g/mol. Its IUPAC name is 4-[7-[2-[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-2,2-dihydroxyethyl]-1,1-dihydroxy-3-oxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-[7-[2-[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-2,2-dihydroxyethyl]-1,1-dihydroxy-3-oxoisoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 145070862
• Molecular Formula: C29H36FN3O10
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.24
• IUPAC Name: 4-[7-[2-[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-2,2-dihydroxyethyl]-1,1-dihydroxy-3-oxoisoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)CCC(C=O)N1C(=O)c2cccc(CC(O)(O)c3cc(C(O)(O)N4CC(C)OC(C)C4)ccc3F)c2C1(O)O
• InChI: InChI=1S/C29H36FN3O10/c1-16-13-32(14-17(2)43-16)28(39,40)19-7-9-23(30)22(11-19)27(37,38)12-18-5-4-6-21-25(18)29(41,42)33(26(21)36)20(15-34)8-10-24(35)31-3/h4-7,9,11,15-17,20,37-42H,8,10,12-14H2,1-3H3,(H,31,35)
• InChIKey: ZCFHKIINYFOUKD-UHFFFAOYSA-N
• XLogP: -0.95
• TPSA: 200.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-2,2-dihydroxyethyl]-1,1-dihydroxy-3-oxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 4-[7-[2-[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-2,2-dihydroxyethyl]-1,1-dihydroxy-3-oxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 145070862) is 4-[7-[2-[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-2,2-dihydroxyethyl]-1,1-dihydroxy-3-oxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 4-[7-[2-[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-2,2-dihydroxyethyl]-1,1-dihydroxy-3-oxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 4-[7-[2-[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-2,2-dihydroxyethyl]-1,1-dihydroxy-3-oxoisoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1C(=O)c2cccc(CC(O)(O)c3cc(C(O)(O)N4CC(C)OC(C)C4)ccc3F)c2C1(O)O.

What is the InChIKey of 4-[7-[2-[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-2,2-dihydroxyethyl]-1,1-dihydroxy-3-oxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is ZCFHKIINYFOUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O10/c1-16-13-32(14-17(2)43-16)28(39,40)19-7-9-23(30)22(11-19)27(37,38)12-18-5-4-6-21-25(18)29(41,42)33(26(21)36)20(15-34)8-10-24(35)31-3/h4-7,9,11,15-17,20,37-42H,8,10,12-14H2,1-3H3,(H,31,35).

What are the key properties of 4-[7-[2-[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-2,2-dihydroxyethyl]-1,1-dihydroxy-3-oxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

4-[7-[2-[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-2,2-dihydroxyethyl]-1,1-dihydroxy-3-oxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 605.62 g/mol, XLogP of -0.95, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[2-[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-2,2-dihydroxyethyl]-1,1-dihydroxy-3-oxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 145070862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).