10-[1-[(4-aminophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one

C46H51FN2O3 — CID 57276748

About 10-[1-[(4-aminophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one

10-[1-[(4-aminophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one (PubChem CID 57276748) has the molecular formula C46H51FN2O3 and a molecular weight of 698.92 g/mol. Its IUPAC name is 10-[1-[(4-aminophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one.

Molecular Properties

• Compound Name: 10-[1-[(4-aminophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one
• PubChem CID: 57276748
• Molecular Formula: C46H51FN2O3
• Molecular Weight: 698.92 g/mol
• Exact Mass: 698.39
• IUPAC Name: 10-[1-[(4-aminophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one
• SMILES: COc1cc2c(cc1OC)C(Cc1ccc(N)cc1)N(CCCC(CCCC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)CC2
• InChI: InChI=1S/C46H51FN2O3/c1-51-44-32-36-26-30-49(43(42(36)33-45(44)52-2)31-35-18-23-40(48)24-19-35)29-10-28-46(37-11-5-3-6-12-37,38-13-7-4-8-14-38)27-9-15-41(50)25-20-34-16-21-39(47)22-17-34/h3-8,11-14,16-19,21-24,32-33,43H,9-10,15,20,25-31,48H2,1-2H3
• InChIKey: ZDWHZUKIYFCIOX-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.92
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 10-[1-[(4-aminophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one?

The IUPAC name of 10-[1-[(4-aminophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one (CID 57276748) is 10-[1-[(4-aminophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one.

What is the SMILES notation for 10-[1-[(4-aminophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one?

The canonical SMILES for 10-[1-[(4-aminophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one is COc1cc2c(cc1OC)C(Cc1ccc(N)cc1)N(CCCC(CCCC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)CC2.

What is the InChIKey of 10-[1-[(4-aminophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one?

The InChIKey is ZDWHZUKIYFCIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51FN2O3/c1-51-44-32-36-26-30-49(43(42(36)33-45(44)52-2)31-35-18-23-40(48)24-19-35)29-10-28-46(37-11-5-3-6-12-37,38-13-7-4-8-14-38)27-9-15-41(50)25-20-34-16-21-39(47)22-17-34/h3-8,11-14,16-19,21-24,32-33,43H,9-10,15,20,25-31,48H2,1-2H3.

What are the key properties of 10-[1-[(4-aminophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one?

10-[1-[(4-aminophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one has a molecular weight of 698.92 g/mol, XLogP of 9.71, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[1-[(4-aminophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one is sourced from PubChem (CID 57276748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).