[4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate

C24H27FN4O6 — CID 166797580

About [4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate

[4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate (PubChem CID 166797580) has the molecular formula C24H27FN4O6 and a molecular weight of 486.50 g/mol. Its IUPAC name is [4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate
• PubChem CID: 166797580
• Molecular Formula: C24H27FN4O6
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.19
• IUPAC Name: [4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate
• SMILES: CNC(=O)C(O)(CCC=O)N1Cc2c(NCc3cc(OC(=O)N(C)C)ccc3F)cccc2C1=O
• InChI: InChI=1S/C24H27FN4O6/c1-26-22(32)24(34,10-5-11-30)29-14-18-17(21(29)31)6-4-7-20(18)27-13-15-12-16(8-9-19(15)25)35-23(33)28(2)3/h4,6-9,11-12,27,34H,5,10,13-14H2,1-3H3,(H,26,32)
• InChIKey: AZEJMLVFKBGWLL-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate?

The IUPAC name of [4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate (CID 166797580) is [4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate.

What is the SMILES notation for [4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate?

The canonical SMILES for [4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate is CNC(=O)C(O)(CCC=O)N1Cc2c(NCc3cc(OC(=O)N(C)C)ccc3F)cccc2C1=O.

What is the InChIKey of [4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate?

The InChIKey is AZEJMLVFKBGWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O6/c1-26-22(32)24(34,10-5-11-30)29-14-18-17(21(29)31)6-4-7-20(18)27-13-15-12-16(8-9-19(15)25)35-23(33)28(2)3/h4,6-9,11-12,27,34H,5,10,13-14H2,1-3H3,(H,26,32).

What are the key properties of [4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate?

[4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 486.50 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 166797580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).