4-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one

C28H24BrNO6 — CID 43949053

About 4-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one

4-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one (PubChem CID 43949053) has the molecular formula C28H24BrNO6 and a molecular weight of 550.41 g/mol. Its IUPAC name is 4-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one.

Molecular Properties

• Compound Name: 4-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
• PubChem CID: 43949053
• Molecular Formula: C28H24BrNO6
• Molecular Weight: 550.41 g/mol
• Exact Mass: 549.08
• IUPAC Name: 4-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
• SMILES: COc1cc2c(cc1OC)C(COc1cc(=O)oc3ccccc13)N(C(=O)c1ccccc1Br)CC2
• InChI: InChI=1S/C28H24BrNO6/c1-33-25-13-17-11-12-30(28(32)18-7-3-5-9-21(18)29)22(20(17)14-26(25)34-2)16-35-24-15-27(31)36-23-10-6-4-8-19(23)24/h3-10,13-15,22H,11-12,16H2,1-2H3
• InChIKey: ICFAXMQXGAZUCX-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.41
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one?

The IUPAC name of 4-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one (CID 43949053) is 4-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one.

What is the SMILES notation for 4-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one?

The canonical SMILES for 4-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one is COc1cc2c(cc1OC)C(COc1cc(=O)oc3ccccc13)N(C(=O)c1ccccc1Br)CC2.

What is the InChIKey of 4-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one?

The InChIKey is ICFAXMQXGAZUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrNO6/c1-33-25-13-17-11-12-30(28(32)18-7-3-5-9-21(18)29)22(20(17)14-26(25)34-2)16-35-24-15-27(31)36-23-10-6-4-8-19(23)24/h3-10,13-15,22H,11-12,16H2,1-2H3.

What are the key properties of 4-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one?

4-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one has a molecular weight of 550.41 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one is sourced from PubChem (CID 43949053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).