2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide

C26H31FN4O16 — CID 145070197

About 2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide

2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide (PubChem CID 145070197) has the molecular formula C26H31FN4O16 and a molecular weight of 674.54 g/mol. Its IUPAC name is 2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide
• PubChem CID: 145070197
• Molecular Formula: C26H31FN4O16
• Molecular Weight: 674.54 g/mol
• Exact Mass: 674.17
• IUPAC Name: 2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(N1Cc2c(NCc3ccc(CN4C(O)(O)C(O)(O)OC(O)(O)C4(O)O)cc3F)cccc2C1=O)C(O)(O)C(O)(O)C=O
• InChI: InChI=1S/C26H31FN4O16/c1-28-19(33)18(22(37,38)21(35,36)11-32)30-10-15-14(20(30)34)3-2-4-17(15)29-8-13-6-5-12(7-16(13)27)9-31-23(39,40)25(43,44)47-26(45,46)24(31,41)42/h2-7,11,18,29,35-46H,8-10H2,1H3,(H,28,33)
• InChIKey: BSHDUTWBZPWMMU-UHFFFAOYSA-N
• XLogP: -6.55
• TPSA: 333.74 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.54
LogP ≤ 5	-6.55
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

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-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide (CID 145070197) is 2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide is CNC(=O)C(N1Cc2c(NCc3ccc(CN4C(O)(O)C(O)(O)OC(O)(O)C4(O)O)cc3F)cccc2C1=O)C(O)(O)C(O)(O)C=O.

What is the InChIKey of 2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide?

The InChIKey is BSHDUTWBZPWMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O16/c1-28-19(33)18(22(37,38)21(35,36)11-32)30-10-15-14(20(30)34)3-2-4-17(15)29-8-13-6-5-12(7-16(13)27)9-31-23(39,40)25(43,44)47-26(45,46)24(31,41)42/h2-7,11,18,29,35-46H,8-10H2,1H3,(H,28,33).

What are the key properties of 2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide?

2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide has a molecular weight of 674.54 g/mol, XLogP of -6.55, 10 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide is sourced from PubChem (CID 145070197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).