[2-[(2-chloro-3-fluorophenyl)methyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate

C23H25ClF2N3O7P — CID 66622633

About [2-[(2-chloro-3-fluorophenyl)methyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate

[2-[(2-chloro-3-fluorophenyl)methyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 66622633) has the molecular formula C23H25ClF2N3O7P and a molecular weight of 559.89 g/mol. Its IUPAC name is [2-[(2-chloro-3-fluorophenyl)methyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

• Compound Name: [2-[(2-chloro-3-fluorophenyl)methyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• PubChem CID: 66622633
• Molecular Formula: C23H25ClF2N3O7P
• Molecular Weight: 559.89 g/mol
• Exact Mass: 559.11
• IUPAC Name: [2-[(2-chloro-3-fluorophenyl)methyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• SMILES: CN(Cc1cccc(F)c1Cl)C(COC(=O)Nc1cc2cc(F)ccc2cn1)CC(O)COP(=O)(O)O
• InChI: InChI=1S/C23H25ClF2N3O7P/c1-29(11-15-3-2-4-20(26)22(15)24)18(9-19(30)13-36-37(32,33)34)12-35-23(31)28-21-8-16-7-17(25)6-5-14(16)10-27-21/h2-8,10,18-19,30H,9,11-13H2,1H3,(H,27,28,31)(H2,32,33,34)
• InChIKey: SMZXBIBDRRVSDE-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 141.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.89
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-fluorophenyl)methyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The IUPAC name of [2-[(2-chloro-3-fluorophenyl)methyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate (CID 66622633) is [2-[(2-chloro-3-fluorophenyl)methyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

What is the SMILES notation for [2-[(2-chloro-3-fluorophenyl)methyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The canonical SMILES for [2-[(2-chloro-3-fluorophenyl)methyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate is CN(Cc1cccc(F)c1Cl)C(COC(=O)Nc1cc2cc(F)ccc2cn1)CC(O)COP(=O)(O)O.

What is the InChIKey of [2-[(2-chloro-3-fluorophenyl)methyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The InChIKey is SMZXBIBDRRVSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N3O7P/c1-29(11-15-3-2-4-20(26)22(15)24)18(9-19(30)13-36-37(32,33)34)12-35-23(31)28-21-8-16-7-17(25)6-5-14(16)10-27-21/h2-8,10,18-19,30H,9,11-13H2,1H3,(H,27,28,31)(H2,32,33,34).

What are the key properties of [2-[(2-chloro-3-fluorophenyl)methyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

[2-[(2-chloro-3-fluorophenyl)methyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 559.89 g/mol, XLogP of 4.08, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-chloro-3-fluorophenyl)methyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 66622633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).