[(4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]imino-iminoazanium

C25H26F3N6O3+ — CID 158122888

About [(4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]imino-iminoazanium

[(4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]imino-iminoazanium (PubChem CID 158122888) has the molecular formula C25H26F3N6O3+ and a molecular weight of 515.52 g/mol. Its IUPAC name is [(4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]imino-iminoazanium.

Molecular Properties

• Compound Name: [(4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]imino-iminoazanium
• PubChem CID: 158122888
• Molecular Formula: C25H26F3N6O3+
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.20
• IUPAC Name: [(4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]imino-iminoazanium
• SMILES: CN(C(=O)CCc1cccc(F)c1F)[C@@H](CCCN=[N+]=N)COC(=O)Nc1cc2cc(F)ccc2cn1
• InChI: InChI=1S/C25H25F3N6O3/c1-34(23(35)10-8-16-4-2-6-21(27)24(16)28)20(5-3-11-31-33-29)15-37-25(36)32-22-13-18-12-19(26)9-7-17(18)14-30-22/h2,4,6-7,9,12-14,20,29H,3,5,8,10-11,15H2,1H3/p+1/t20-/m0/s1
• InChIKey: GBJCSMHZIBFZBA-FQEVSTJZSA-O
• XLogP: 4.99
• TPSA: 121.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]imino-iminoazanium?

The IUPAC name of [(4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]imino-iminoazanium (CID 158122888) is [(4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]imino-iminoazanium.

What is the SMILES notation for [(4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]imino-iminoazanium?

The canonical SMILES for [(4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]imino-iminoazanium is CN(C(=O)CCc1cccc(F)c1F)[C@@H](CCCN=[N+]=N)COC(=O)Nc1cc2cc(F)ccc2cn1.

What is the InChIKey of [(4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]imino-iminoazanium?

The InChIKey is GBJCSMHZIBFZBA-FQEVSTJZSA-O. The full InChI is InChI=1S/C25H25F3N6O3/c1-34(23(35)10-8-16-4-2-6-21(27)24(16)28)20(5-3-11-31-33-29)15-37-25(36)32-22-13-18-12-19(26)9-7-17(18)14-30-22/h2,4,6-7,9,12-14,20,29H,3,5,8,10-11,15H2,1H3/p+1/t20-/m0/s1.

What are the key properties of [(4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]imino-iminoazanium?

[(4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]imino-iminoazanium has a molecular weight of 515.52 g/mol, XLogP of 4.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentyl]imino-iminoazanium is sourced from PubChem (CID 158122888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).