4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-6-methoxyisoquinolin-4-yl)-2,6-dimethylmorpholine);4-(2,6-dimethylmorpholin-4-yl)-6-methoxy-2H-isoquinolin-1-one

C58H66BrCl2N7O9 — CID 159560464

About 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-6-methoxyisoquinolin-4-yl)-2,6-dimethylmorpholine);4-(2,6-dimethylmorpholin-4-yl)-6-methoxy-2H-isoquinolin-1-one

4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-6-methoxyisoquinolin-4-yl)-2,6-dimethylmorpholine);4-(2,6-dimethylmorpholin-4-yl)-6-methoxy-2H-isoquinolin-1-one (PubChem CID 159560464) has the molecular formula C58H66BrCl2N7O9 and a molecular weight of 1156.02 g/mol. Its IUPAC name is 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-6-methoxyisoquinolin-4-yl)-2,6-dimethylmorpholine);4-(2,6-dimethylmorpholin-4-yl)-6-methoxy-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-6-methoxyisoquinolin-4-yl)-2,6-dimethylmorpholine);4-(2,6-dimethylmorpholin-4-yl)-6-methoxy-2H-isoquinolin-1-one
• PubChem CID: 159560464
• Molecular Formula: C58H66BrCl2N7O9
• Molecular Weight: 1156.02 g/mol
• Exact Mass: 1153.35
• IUPAC Name: 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-6-methoxyisoquinolin-4-yl)-2,6-dimethylmorpholine);4-(2,6-dimethylmorpholin-4-yl)-6-methoxy-2H-isoquinolin-1-one
• SMILES: COc1ccc2c(=O)[nH]cc(Br)c2c1.COc1ccc2c(=O)[nH]cc(N3CC(C)OC(C)C3)c2c1.COc1ccc2c(Cl)ncc(N3CC(C)OC(C)C3)c2c1.COc1ccc2c(Cl)ncc(N3CC(C)OC(C)C3)c2c1
• InChI: InChI=1S/2C16H19ClN2O2.C16H20N2O3.C10H8BrNO2/c2*1-10-8-19(9-11(2)21-10)15-7-18-16(17)13-5-4-12(20-3)6-14(13)15;1-10-8-18(9-11(2)21-10)15-7-17-16(19)13-5-4-12(20-3)6-14(13)15;1-14-6-2-3-7-8(4-6)9(11)5-12-10(7)13/h2*4-7,10-11H,8-9H2,1-3H3;4-7,10-11H,8-9H2,1-3H3,(H,17,19);2-5H,1H3,(H,12,13)
• InChIKey: MGNVFCMGARROIS-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 165.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.02
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-6-methoxyisoquinolin-4-yl)-2,6-dimethylmorpholine);4-(2,6-dimethylmorpholin-4-yl)-6-methoxy-2H-isoquinolin-1-one?

The IUPAC name of 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-6-methoxyisoquinolin-4-yl)-2,6-dimethylmorpholine);4-(2,6-dimethylmorpholin-4-yl)-6-methoxy-2H-isoquinolin-1-one (CID 159560464) is 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-6-methoxyisoquinolin-4-yl)-2,6-dimethylmorpholine);4-(2,6-dimethylmorpholin-4-yl)-6-methoxy-2H-isoquinolin-1-one.

What is the SMILES notation for 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-6-methoxyisoquinolin-4-yl)-2,6-dimethylmorpholine);4-(2,6-dimethylmorpholin-4-yl)-6-methoxy-2H-isoquinolin-1-one?

The canonical SMILES for 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-6-methoxyisoquinolin-4-yl)-2,6-dimethylmorpholine);4-(2,6-dimethylmorpholin-4-yl)-6-methoxy-2H-isoquinolin-1-one is COc1ccc2c(=O)[nH]cc(Br)c2c1.COc1ccc2c(=O)[nH]cc(N3CC(C)OC(C)C3)c2c1.COc1ccc2c(Cl)ncc(N3CC(C)OC(C)C3)c2c1.COc1ccc2c(Cl)ncc(N3CC(C)OC(C)C3)c2c1.

What is the InChIKey of 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-6-methoxyisoquinolin-4-yl)-2,6-dimethylmorpholine);4-(2,6-dimethylmorpholin-4-yl)-6-methoxy-2H-isoquinolin-1-one?

The InChIKey is MGNVFCMGARROIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H19ClN2O2.C16H20N2O3.C10H8BrNO2/c2*1-10-8-19(9-11(2)21-10)15-7-18-16(17)13-5-4-12(20-3)6-14(13)15;1-10-8-18(9-11(2)21-10)15-7-17-16(19)13-5-4-12(20-3)6-14(13)15;1-14-6-2-3-7-8(4-6)9(11)5-12-10(7)13/h2*4-7,10-11H,8-9H2,1-3H3;4-7,10-11H,8-9H2,1-3H3,(H,17,19);2-5H,1H3,(H,12,13).

What are the key properties of 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-6-methoxyisoquinolin-4-yl)-2,6-dimethylmorpholine);4-(2,6-dimethylmorpholin-4-yl)-6-methoxy-2H-isoquinolin-1-one?

4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-6-methoxyisoquinolin-4-yl)-2,6-dimethylmorpholine);4-(2,6-dimethylmorpholin-4-yl)-6-methoxy-2H-isoquinolin-1-one has a molecular weight of 1156.02 g/mol, XLogP of 11.47, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(4-(1-chloro-6-methoxyisoquinolin-4-yl)-2,6-dimethylmorpholine);4-(2,6-dimethylmorpholin-4-yl)-6-methoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 159560464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).