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

C24H26ClF2N4O8P — CID 66622443

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

[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 66622443) has the molecular formula C24H26ClF2N4O8P and a molecular weight of 602.92 g/mol. Its IUPAC name is [2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

• Compound Name: [2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• PubChem CID: 66622443
• Molecular Formula: C24H26ClF2N4O8P
• Molecular Weight: 602.92 g/mol
• Exact Mass: 602.11
• IUPAC Name: [2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• SMILES: CN(C(=O)NCc1cccc(F)c1Cl)C(COC(=O)Nc1cc2cc(F)ccc2cn1)CC(O)COP(=O)(O)O
• InChI: InChI=1S/C24H26ClF2N4O8P/c1-31(23(33)29-11-15-3-2-4-20(27)22(15)25)18(9-19(32)13-39-40(35,36)37)12-38-24(34)30-21-8-16-7-17(26)6-5-14(16)10-28-21/h2-8,10,18-19,32H,9,11-13H2,1H3,(H,29,33)(H,28,30,34)(H2,35,36,37)
• InChIKey: YKVUVHMKBGLDLG-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 170.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.92
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
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)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The IUPAC name of [2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate (CID 66622443) is [2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

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

The canonical SMILES for [2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate is CN(C(=O)NCc1cccc(F)c1Cl)C(COC(=O)Nc1cc2cc(F)ccc2cn1)CC(O)COP(=O)(O)O.

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

The InChIKey is YKVUVHMKBGLDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N4O8P/c1-31(23(33)29-11-15-3-2-4-20(27)22(15)25)18(9-19(32)13-39-40(35,36)37)12-38-24(34)30-21-8-16-7-17(26)6-5-14(16)10-28-21/h2-8,10,18-19,32H,9,11-13H2,1H3,(H,29,33)(H,28,30,34)(H2,35,36,37).

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

[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 602.92 g/mol, XLogP of 3.79, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 66622443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).