7-(bromomethyl)-2-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one

C24H21BrF3N3O2 — CID 146705939

About 7-(bromomethyl)-2-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one

7-(bromomethyl)-2-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 146705939) has the molecular formula C24H21BrF3N3O2 and a molecular weight of 520.35 g/mol. Its IUPAC name is 7-(bromomethyl)-2-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 7-(bromomethyl)-2-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 146705939
• Molecular Formula: C24H21BrF3N3O2
• Molecular Weight: 520.35 g/mol
• Exact Mass: 519.08
• IUPAC Name: 7-(bromomethyl)-2-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
• SMILES: COc1ccnc([C@H](C)N2CCc3c(cc(CBr)cc3-c3cccnc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C24H21BrF3N3O2/c1-14(21-12-16(33-2)5-8-29-21)31-9-6-17-19(10-15(13-25)11-20(17)23(31)32)18-4-3-7-30-22(18)24(26,27)28/h3-5,7-8,10-12,14H,6,9,13H2,1-2H3/t14-/m0/s1
• InChIKey: QYAQHQNGIIZPHR-AWEZNQCLSA-N
• XLogP: 5.83
• TPSA: 55.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.35
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-2-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 7-(bromomethyl)-2-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one (CID 146705939) is 7-(bromomethyl)-2-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 7-(bromomethyl)-2-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 7-(bromomethyl)-2-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one is COc1ccnc([C@H](C)N2CCc3c(cc(CBr)cc3-c3cccnc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 7-(bromomethyl)-2-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is QYAQHQNGIIZPHR-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21BrF3N3O2/c1-14(21-12-16(33-2)5-8-29-21)31-9-6-17-19(10-15(13-25)11-20(17)23(31)32)18-4-3-7-30-22(18)24(26,27)28/h3-5,7-8,10-12,14H,6,9,13H2,1-2H3/t14-/m0/s1.

What are the key properties of 7-(bromomethyl)-2-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?

7-(bromomethyl)-2-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 520.35 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(bromomethyl)-2-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 146705939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).