1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C20H19F3N2O5 — CID 10788438

About 1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 10788438) has the molecular formula C20H19F3N2O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is 1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• PubChem CID: 10788438
• Molecular Formula: C20H19F3N2O5
• Molecular Weight: 424.38 g/mol
• Exact Mass: 424.12
• IUPAC Name: 1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• SMILES: COc1cc2c(cc1OC)C(Cc1ccc([N+](=O)[O-])cc1)N(C(=O)C(F)(F)F)CC2
• InChI: InChI=1S/C20H19F3N2O5/c1-29-17-10-13-7-8-24(19(26)20(21,22)23)16(15(13)11-18(17)30-2)9-12-3-5-14(6-4-12)25(27)28/h3-6,10-11,16H,7-9H2,1-2H3
• InChIKey: VWEDKCVVEKKWLT-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 81.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.38
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 10788438) is 1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is COc1cc2c(cc1OC)C(Cc1ccc([N+](=O)[O-])cc1)N(C(=O)C(F)(F)F)CC2.

What is the InChIKey of 1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The InChIKey is VWEDKCVVEKKWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O5/c1-29-17-10-13-7-8-24(19(26)20(21,22)23)16(15(13)11-18(17)30-2)9-12-3-5-14(6-4-12)25(27)28/h3-6,10-11,16H,7-9H2,1-2H3.

What are the key properties of 1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 424.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 10788438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).