[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate

C25H28ClF2N4O7P — CID 66622540

About [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate

[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 66622540) has the molecular formula C25H28ClF2N4O7P and a molecular weight of 600.94 g/mol. Its IUPAC name is [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• PubChem CID: 66622540
• Molecular Formula: C25H28ClF2N4O7P
• Molecular Weight: 600.94 g/mol
• Exact Mass: 600.14
• IUPAC Name: [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCCCOP(=O)(O)O)COC(=O)Nc1cc2cc(F)ccc2cn1
• InChI: InChI=1S/C25H28ClF2N4O7P/c1-16(33)32(30-14-18-5-4-7-22(28)24(18)26)21(6-2-3-10-39-40(35,36)37)15-38-25(34)31-23-12-19-11-20(27)9-8-17(19)13-29-23/h4-5,7-9,11-13,21,30H,2-3,6,10,14-15H2,1H3,(H,29,31,34)(H2,35,36,37)/t21-/m0/s1
• InChIKey: OTMMIAMIBHQCTP-NRFANRHFSA-N
• XLogP: 4.92
• TPSA: 150.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.94
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The IUPAC name of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate (CID 66622540) is [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

What is the SMILES notation for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The canonical SMILES for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate is CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCCCOP(=O)(O)O)COC(=O)Nc1cc2cc(F)ccc2cn1.

What is the InChIKey of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The InChIKey is OTMMIAMIBHQCTP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28ClF2N4O7P/c1-16(33)32(30-14-18-5-4-7-22(28)24(18)26)21(6-2-3-10-39-40(35,36)37)15-38-25(34)31-23-12-19-11-20(27)9-8-17(19)13-29-23/h4-5,7-9,11-13,21,30H,2-3,6,10,14-15H2,1H3,(H,29,31,34)(H2,35,36,37)/t21-/m0/s1.

What are the key properties of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 600.94 g/mol, XLogP of 4.92, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 66622540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).