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

C37H37FN4O3 — CID 11707051

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

N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(2-phenyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide (PubChem CID 11707051) has the molecular formula C37H37FN4O3 and a molecular weight of 604.73 g/mol. Its IUPAC name is N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(2-phenyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(2-phenyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide
• PubChem CID: 11707051
• Molecular Formula: C37H37FN4O3
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.28
• IUPAC Name: N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(2-phenyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide
• SMILES: CCN(CC)C(=O)c1ccc(C2c3cc(Oc4ccc(F)cc4)c(OC)cc3CCN2Cc2cnc(-c3ccccc3)[nH]2)cc1
• InChI: InChI=1S/C37H37FN4O3/c1-4-41(5-2)37(43)27-13-11-25(12-14-27)35-32-22-34(45-31-17-15-29(38)16-18-31)33(44-3)21-28(32)19-20-42(35)24-30-23-39-36(40-30)26-9-7-6-8-10-26/h6-18,21-23,35H,4-5,19-20,24H2,1-3H3,(H,39,40)
• InChIKey: CZFPIZHEZRPJCQ-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 70.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	7.65
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-[(2-phenyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide?

The IUPAC name of N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(2-phenyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide (CID 11707051) is N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(2-phenyl-1H-imidazol-5-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-[(2-phenyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide?

The canonical SMILES for N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(2-phenyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide is CCN(CC)C(=O)c1ccc(C2c3cc(Oc4ccc(F)cc4)c(OC)cc3CCN2Cc2cnc(-c3ccccc3)[nH]2)cc1.

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

The InChIKey is CZFPIZHEZRPJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN4O3/c1-4-41(5-2)37(43)27-13-11-25(12-14-27)35-32-22-34(45-31-17-15-29(38)16-18-31)33(44-3)21-28(32)19-20-42(35)24-30-23-39-36(40-30)26-9-7-6-8-10-26/h6-18,21-23,35H,4-5,19-20,24H2,1-3H3,(H,39,40).

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

N,N-diethyl-4-[7-(4-fluorophenoxy)-6-methoxy-2-[(2-phenyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide has a molecular weight of 604.73 g/mol, XLogP of 7.65, 10 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-[(2-phenyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide is sourced from PubChem (CID 11707051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).