N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide

C32H35FN4O3 — CID 11599152

About N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide

N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide (PubChem CID 11599152) has the molecular formula C32H35FN4O3 and a molecular weight of 542.66 g/mol. Its IUPAC name is N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide
• PubChem CID: 11599152
• Molecular Formula: C32H35FN4O3
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.27
• IUPAC Name: N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide
• SMILES: CCN(CC)C(=O)c1ccc(C2c3cc(Oc4ccc(F)cc4)c(OC)cc3CCN2Cc2nc[nH]c2C)cc1
• InChI: InChI=1S/C32H35FN4O3/c1-5-36(6-2)32(38)23-9-7-22(8-10-23)31-27-18-30(40-26-13-11-25(33)12-14-26)29(39-4)17-24(27)15-16-37(31)19-28-21(3)34-20-35-28/h7-14,17-18,20,31H,5-6,15-16,19H2,1-4H3,(H,34,35)
• InChIKey: RLKIGJMKEBBSOX-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 70.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide?

The IUPAC name of N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide (CID 11599152) is N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide.

What is the SMILES notation for N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide?

The canonical SMILES for N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide is CCN(CC)C(=O)c1ccc(C2c3cc(Oc4ccc(F)cc4)c(OC)cc3CCN2Cc2nc[nH]c2C)cc1.

What is the InChIKey of N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide?

The InChIKey is RLKIGJMKEBBSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O3/c1-5-36(6-2)32(38)23-9-7-22(8-10-23)31-27-18-30(40-26-13-11-25(33)12-14-26)29(39-4)17-24(27)15-16-37(31)19-28-21(3)34-20-35-28/h7-14,17-18,20,31H,5-6,15-16,19H2,1-4H3,(H,34,35).

What are the key properties of N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide?

N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide has a molecular weight of 542.66 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide is sourced from PubChem (CID 11599152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).