2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one

C24H28ClF3N2O3 — CID 90247187

About 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one

2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one (PubChem CID 90247187) has the molecular formula C24H28ClF3N2O3 and a molecular weight of 484.95 g/mol. Its IUPAC name is 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one
• PubChem CID: 90247187
• Molecular Formula: C24H28ClF3N2O3
• Molecular Weight: 484.95 g/mol
• Exact Mass: 484.17
• IUPAC Name: 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one
• SMILES: CCCCOc1nc(C)cc(C)c1CN1CCc2ccc(OC(C)C(F)(F)F)c(Cl)c2C1=O
• InChI: InChI=1S/C24H28ClF3N2O3/c1-5-6-11-32-22-18(14(2)12-15(3)29-22)13-30-10-9-17-7-8-19(21(25)20(17)23(30)31)33-16(4)24(26,27)28/h7-8,12,16H,5-6,9-11,13H2,1-4H3
• InChIKey: SWTYDQOAMQCZCS-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.95
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one (CID 90247187) is 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one is CCCCOc1nc(C)cc(C)c1CN1CCc2ccc(OC(C)C(F)(F)F)c(Cl)c2C1=O.

What is the InChIKey of 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one?

The InChIKey is SWTYDQOAMQCZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N2O3/c1-5-6-11-32-22-18(14(2)12-15(3)29-22)13-30-10-9-17-7-8-19(21(25)20(17)23(30)31)33-16(4)24(26,27)28/h7-8,12,16H,5-6,9-11,13H2,1-4H3.

What are the key properties of 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one?

2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one has a molecular weight of 484.95 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90247187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).