2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide

C26H30FN3O16 — CID 145070314

About 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide

2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide (PubChem CID 145070314) has the molecular formula C26H30FN3O16 and a molecular weight of 659.53 g/mol. Its IUPAC name is 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide
• PubChem CID: 145070314
• Molecular Formula: C26H30FN3O16
• Molecular Weight: 659.53 g/mol
• Exact Mass: 659.16
• IUPAC Name: 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(O)(N1Cc2c(OCc3c(O)c(CN4CCOCC4)c(O)c(O)c3F)c(O)c(O)c(O)c2C1=O)C(O)(O)C(O)(O)C=O
• InChI: InChI=1S/C26H30FN3O16/c1-28-23(39)25(42,26(43,44)24(40,41)9-31)30-7-10-13(22(30)38)17(34)19(36)20(37)21(10)46-8-12-14(27)18(35)16(33)11(15(12)32)6-29-2-4-45-5-3-29/h9,32-37,40-44H,2-8H2,1H3,(H,28,39)
• InChIKey: KRAFDHAUDMMVPD-UHFFFAOYSA-N
• XLogP: -3.58
• TPSA: 310.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.53
LogP ≤ 5	-3.58
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide (CID 145070314) is 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide is CNC(=O)C(O)(N1Cc2c(OCc3c(O)c(CN4CCOCC4)c(O)c(O)c3F)c(O)c(O)c(O)c2C1=O)C(O)(O)C(O)(O)C=O.

What is the InChIKey of 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide?

The InChIKey is KRAFDHAUDMMVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O16/c1-28-23(39)25(42,26(43,44)24(40,41)9-31)30-7-10-13(22(30)38)17(34)19(36)20(37)21(10)46-8-12-14(27)18(35)16(33)11(15(12)32)6-29-2-4-45-5-3-29/h9,32-37,40-44H,2-8H2,1H3,(H,28,39).

What are the key properties of 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide?

2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide has a molecular weight of 659.53 g/mol, XLogP of -3.58, 10 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide is sourced from PubChem (CID 145070314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).