2-(3-cyclobutyl-1,2,4-triazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

C24H21FN6O — CID 73336216

About 2-(3-cyclobutyl-1,2,4-triazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

2-(3-cyclobutyl-1,2,4-triazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73336216) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-(3-cyclobutyl-1,2,4-triazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

• Compound Name: 2-(3-cyclobutyl-1,2,4-triazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
• PubChem CID: 73336216
• Molecular Formula: C24H21FN6O
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.18
• IUPAC Name: 2-(3-cyclobutyl-1,2,4-triazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
• SMILES: O=C1CN=C(n2cnc(C3CCC3)n2)C=C2c3cccc(-c4ccc(F)nc4)c3CCN12
• InChI: InChI=1S/C24H21FN6O/c25-21-8-7-16(12-26-21)17-5-2-6-19-18(17)9-10-30-20(19)11-22(27-13-23(30)32)31-14-28-24(29-31)15-3-1-4-15/h2,5-8,11-12,14-15H,1,3-4,9-10,13H2
• InChIKey: RTJVSODYBWREQD-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 76.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclobutyl-1,2,4-triazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?

The IUPAC name of 2-(3-cyclobutyl-1,2,4-triazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73336216) is 2-(3-cyclobutyl-1,2,4-triazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

What is the SMILES notation for 2-(3-cyclobutyl-1,2,4-triazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?

The canonical SMILES for 2-(3-cyclobutyl-1,2,4-triazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is O=C1CN=C(n2cnc(C3CCC3)n2)C=C2c3cccc(-c4ccc(F)nc4)c3CCN12.

What is the InChIKey of 2-(3-cyclobutyl-1,2,4-triazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?

The InChIKey is RTJVSODYBWREQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O/c25-21-8-7-16(12-26-21)17-5-2-6-19-18(17)9-10-30-20(19)11-22(27-13-23(30)32)31-14-28-24(29-31)15-3-1-4-15/h2,5-8,11-12,14-15H,1,3-4,9-10,13H2.

What are the key properties of 2-(3-cyclobutyl-1,2,4-triazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?

2-(3-cyclobutyl-1,2,4-triazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 428.47 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-cyclobutyl-1,2,4-triazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73336216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).