2-(4-chloro-3-fluorophenyl)-8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-6,6-dimethyl-3H-imidazo[4,5-h]isoquinoline-7,9-dione

C31H32ClFN4O4 — CID 11387634

About 2-(4-chloro-3-fluorophenyl)-8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-6,6-dimethyl-3H-imidazo[4,5-h]isoquinoline-7,9-dione

2-(4-chloro-3-fluorophenyl)-8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-6,6-dimethyl-3H-imidazo[4,5-h]isoquinoline-7,9-dione (PubChem CID 11387634) has the molecular formula C31H32ClFN4O4 and a molecular weight of 579.07 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-6,6-dimethyl-3H-imidazo[4,5-h]isoquinoline-7,9-dione.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenyl)-8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-6,6-dimethyl-3H-imidazo[4,5-h]isoquinoline-7,9-dione
• PubChem CID: 11387634
• Molecular Formula: C31H32ClFN4O4
• Molecular Weight: 579.07 g/mol
• Exact Mass: 578.21
• IUPAC Name: 2-(4-chloro-3-fluorophenyl)-8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-6,6-dimethyl-3H-imidazo[4,5-h]isoquinoline-7,9-dione
• SMILES: COc1ccc(CCNCCCN2C(=O)c3c(ccc4[nH]c(-c5ccc(Cl)c(F)c5)nc34)C(C)(C)C2=O)cc1OC
• InChI: InChI=1S/C31H32ClFN4O4/c1-31(2)20-8-10-23-27(36-28(35-23)19-7-9-21(32)22(33)17-19)26(20)29(38)37(30(31)39)15-5-13-34-14-12-18-6-11-24(40-3)25(16-18)41-4/h6-11,16-17,34H,5,12-15H2,1-4H3,(H,35,36)
• InChIKey: PGHOATDIJCXGLT-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.07
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-6,6-dimethyl-3H-imidazo[4,5-h]isoquinoline-7,9-dione?

The IUPAC name of 2-(4-chloro-3-fluorophenyl)-8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-6,6-dimethyl-3H-imidazo[4,5-h]isoquinoline-7,9-dione (CID 11387634) is 2-(4-chloro-3-fluorophenyl)-8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-6,6-dimethyl-3H-imidazo[4,5-h]isoquinoline-7,9-dione.

What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-6,6-dimethyl-3H-imidazo[4,5-h]isoquinoline-7,9-dione?

The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-6,6-dimethyl-3H-imidazo[4,5-h]isoquinoline-7,9-dione is COc1ccc(CCNCCCN2C(=O)c3c(ccc4[nH]c(-c5ccc(Cl)c(F)c5)nc34)C(C)(C)C2=O)cc1OC.

What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-6,6-dimethyl-3H-imidazo[4,5-h]isoquinoline-7,9-dione?

The InChIKey is PGHOATDIJCXGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O4/c1-31(2)20-8-10-23-27(36-28(35-23)19-7-9-21(32)22(33)17-19)26(20)29(38)37(30(31)39)15-5-13-34-14-12-18-6-11-24(40-3)25(16-18)41-4/h6-11,16-17,34H,5,12-15H2,1-4H3,(H,35,36).

What are the key properties of 2-(4-chloro-3-fluorophenyl)-8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-6,6-dimethyl-3H-imidazo[4,5-h]isoquinoline-7,9-dione?

2-(4-chloro-3-fluorophenyl)-8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-6,6-dimethyl-3H-imidazo[4,5-h]isoquinoline-7,9-dione has a molecular weight of 579.07 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenyl)-8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-6,6-dimethyl-3H-imidazo[4,5-h]isoquinoline-7,9-dione is sourced from PubChem (CID 11387634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).