6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one

C28H26ClFN2O2 — CID 142761831

About 6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one

6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (PubChem CID 142761831) has the molecular formula C28H26ClFN2O2 and a molecular weight of 476.98 g/mol. Its IUPAC name is 6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
• PubChem CID: 142761831
• Molecular Formula: C28H26ClFN2O2
• Molecular Weight: 476.98 g/mol
• Exact Mass: 476.17
• IUPAC Name: 6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
• SMILES: Nc1ccc(CC2(c3ccc(F)cc3)CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1
• InChI: InChI=1S/C28H26ClFN2O2/c29-25-16-24-19(11-14-32-27(24)33)15-26(25)34-23-9-12-28(13-10-23,20-3-5-21(30)6-4-20)17-18-1-7-22(31)8-2-18/h1-8,11,14-16,23H,9-10,12-13,17,31H2,(H,32,33)
• InChIKey: VBQZUJSRZZWUDZ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 68.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.98
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?

The IUPAC name of 6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (CID 142761831) is 6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is Nc1ccc(CC2(c3ccc(F)cc3)CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1.

What is the InChIKey of 6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?

The InChIKey is VBQZUJSRZZWUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN2O2/c29-25-16-24-19(11-14-32-27(24)33)15-26(25)34-23-9-12-28(13-10-23,20-3-5-21(30)6-4-20)17-18-1-7-22(31)8-2-18/h1-8,11,14-16,23H,9-10,12-13,17,31H2,(H,32,33).

What are the key properties of 6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?

6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one has a molecular weight of 476.98 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 142761831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).