2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide

C26H30FN3O12 — CID 142374517

About 2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide

2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide (PubChem CID 142374517) has the molecular formula C26H30FN3O12 and a molecular weight of 595.53 g/mol. Its IUPAC name is 2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide
• PubChem CID: 142374517
• Molecular Formula: C26H30FN3O12
• Molecular Weight: 595.53 g/mol
• Exact Mass: 595.18
• IUPAC Name: 2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(O)(N1C(=O)c2cccc(OCc3ccc(CN4CCOCC4)cc3F)c2C1(O)O)C(O)(O)C(O)(O)C=O
• InChI: InChI=1S/C26H30FN3O12/c1-28-22(33)24(36,26(39,40)23(34,35)14-31)30-21(32)17-3-2-4-19(20(17)25(30,37)38)42-13-16-6-5-15(11-18(16)27)12-29-7-9-41-10-8-29/h2-6,11,14,34-40H,7-10,12-13H2,1H3,(H,28,33)
• InChIKey: OASIJLIDYXQGDA-UHFFFAOYSA-N
• XLogP: -3.22
• TPSA: 229.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.53
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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 2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide (CID 142374517) is 2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide is CNC(=O)C(O)(N1C(=O)c2cccc(OCc3ccc(CN4CCOCC4)cc3F)c2C1(O)O)C(O)(O)C(O)(O)C=O.

What is the InChIKey of 2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide?

The InChIKey is OASIJLIDYXQGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O12/c1-28-22(33)24(36,26(39,40)23(34,35)14-31)30-21(32)17-3-2-4-19(20(17)25(30,37)38)42-13-16-6-5-15(11-18(16)27)12-29-7-9-41-10-8-29/h2-6,11,14,34-40H,7-10,12-13H2,1H3,(H,28,33).

What are the key properties of 2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide?

2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide has a molecular weight of 595.53 g/mol, XLogP of -3.22, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide is sourced from PubChem (CID 142374517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).