4-[2-[(2R)-4-cyclobutyl-4-iminobutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-cyclopentyl-3-fluorobenzamide

C29H34FN3O2 — CID 174602206

About 4-[2-[(2R)-4-cyclobutyl-4-iminobutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-cyclopentyl-3-fluorobenzamide

4-[2-[(2R)-4-cyclobutyl-4-iminobutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-cyclopentyl-3-fluorobenzamide (PubChem CID 174602206) has the molecular formula C29H34FN3O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-[2-[(2R)-4-cyclobutyl-4-iminobutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-cyclopentyl-3-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[2-[(2R)-4-cyclobutyl-4-iminobutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-cyclopentyl-3-fluorobenzamide
• PubChem CID: 174602206
• Molecular Formula: C29H34FN3O2
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.26
• IUPAC Name: 4-[2-[(2R)-4-cyclobutyl-4-iminobutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-cyclopentyl-3-fluorobenzamide
• SMILES: [H]/N=C(/C[C@@H](C)N1CCc2cc(-c3ccc(C(=O)NC4CCCC4)cc3F)ccc2C1=O)C1CCC1
• InChI: InChI=1S/C29H34FN3O2/c1-18(15-27(31)19-5-4-6-19)33-14-13-21-16-20(9-12-25(21)29(33)35)24-11-10-22(17-26(24)30)28(34)32-23-7-2-3-8-23/h9-12,16-19,23,31H,2-8,13-15H2,1H3,(H,32,34)/b31-27-/t18-/m1/s1
• InChIKey: IBYGYDIFHLOFBA-RNXZTDICSA-N
• XLogP: 5.76
• TPSA: 73.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-4-cyclobutyl-4-iminobutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-cyclopentyl-3-fluorobenzamide?

The IUPAC name of 4-[2-[(2R)-4-cyclobutyl-4-iminobutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-cyclopentyl-3-fluorobenzamide (CID 174602206) is 4-[2-[(2R)-4-cyclobutyl-4-iminobutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-cyclopentyl-3-fluorobenzamide.

What is the SMILES notation for 4-[2-[(2R)-4-cyclobutyl-4-iminobutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-cyclopentyl-3-fluorobenzamide?

The canonical SMILES for 4-[2-[(2R)-4-cyclobutyl-4-iminobutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-cyclopentyl-3-fluorobenzamide is [H]/N=C(/C[C@@H](C)N1CCc2cc(-c3ccc(C(=O)NC4CCCC4)cc3F)ccc2C1=O)C1CCC1.

What is the InChIKey of 4-[2-[(2R)-4-cyclobutyl-4-iminobutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-cyclopentyl-3-fluorobenzamide?

The InChIKey is IBYGYDIFHLOFBA-RNXZTDICSA-N. The full InChI is InChI=1S/C29H34FN3O2/c1-18(15-27(31)19-5-4-6-19)33-14-13-21-16-20(9-12-25(21)29(33)35)24-11-10-22(17-26(24)30)28(34)32-23-7-2-3-8-23/h9-12,16-19,23,31H,2-8,13-15H2,1H3,(H,32,34)/b31-27-/t18-/m1/s1.

What are the key properties of 4-[2-[(2R)-4-cyclobutyl-4-iminobutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-cyclopentyl-3-fluorobenzamide?

4-[2-[(2R)-4-cyclobutyl-4-iminobutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-cyclopentyl-3-fluorobenzamide has a molecular weight of 475.61 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R)-4-cyclobutyl-4-iminobutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-cyclopentyl-3-fluorobenzamide is sourced from PubChem (CID 174602206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).