8-[4-[1-[[(E)-4-fluoronon-2-en-8-ynyl]amino]cyclobutyl]phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one

C34H32FN5O — CID 137357014

About 8-[4-[1-[[(E)-4-fluoronon-2-en-8-ynyl]amino]cyclobutyl]phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one

8-[4-[1-[[(E)-4-fluoronon-2-en-8-ynyl]amino]cyclobutyl]phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one (PubChem CID 137357014) has the molecular formula C34H32FN5O and a molecular weight of 545.66 g/mol. Its IUPAC name is 8-[4-[1-[[(E)-4-fluoronon-2-en-8-ynyl]amino]cyclobutyl]phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one.

Molecular Properties

• Compound Name: 8-[4-[1-[[(E)-4-fluoronon-2-en-8-ynyl]amino]cyclobutyl]phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one
• PubChem CID: 137357014
• Molecular Formula: C34H32FN5O
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.26
• IUPAC Name: 8-[4-[1-[[(E)-4-fluoronon-2-en-8-ynyl]amino]cyclobutyl]phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one
• SMILES: C#CCCCC(F)/C=C/CNC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
• InChI: InChI=1S/C34H32FN5O/c1-2-3-5-12-27(35)13-8-21-36-34(19-9-20-34)26-16-14-25(15-17-26)31-28(24-10-6-4-7-11-24)23-29-30(37-31)18-22-40-32(29)38-39-33(40)41/h1,4,6-8,10-11,13-18,22-23,27,36H,3,5,9,12,19-21H2,(H,39,41)/b13-8+
• InChIKey: FLKFAQNRXROBCB-MDWZMJQESA-N
• XLogP: 6.57
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[1-[[(E)-4-fluoronon-2-en-8-ynyl]amino]cyclobutyl]phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one?

The IUPAC name of 8-[4-[1-[[(E)-4-fluoronon-2-en-8-ynyl]amino]cyclobutyl]phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one (CID 137357014) is 8-[4-[1-[[(E)-4-fluoronon-2-en-8-ynyl]amino]cyclobutyl]phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one.

What is the SMILES notation for 8-[4-[1-[[(E)-4-fluoronon-2-en-8-ynyl]amino]cyclobutyl]phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one?

The canonical SMILES for 8-[4-[1-[[(E)-4-fluoronon-2-en-8-ynyl]amino]cyclobutyl]phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one is C#CCCCC(F)/C=C/CNC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1.

What is the InChIKey of 8-[4-[1-[[(E)-4-fluoronon-2-en-8-ynyl]amino]cyclobutyl]phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one?

The InChIKey is FLKFAQNRXROBCB-MDWZMJQESA-N. The full InChI is InChI=1S/C34H32FN5O/c1-2-3-5-12-27(35)13-8-21-36-34(19-9-20-34)26-16-14-25(15-17-26)31-28(24-10-6-4-7-11-24)23-29-30(37-31)18-22-40-32(29)38-39-33(40)41/h1,4,6-8,10-11,13-18,22-23,27,36H,3,5,9,12,19-21H2,(H,39,41)/b13-8+.

What are the key properties of 8-[4-[1-[[(E)-4-fluoronon-2-en-8-ynyl]amino]cyclobutyl]phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one?

8-[4-[1-[[(E)-4-fluoronon-2-en-8-ynyl]amino]cyclobutyl]phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one has a molecular weight of 545.66 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[1-[[(E)-4-fluoronon-2-en-8-ynyl]amino]cyclobutyl]phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one is sourced from PubChem (CID 137357014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).