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

C31H33FN4O3 — CID 11706390

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

N,N-diethyl-4-[7-(4-fluorophenoxy)-6-hydroxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide (PubChem CID 11706390) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is N,N-diethyl-4-[7-(4-fluorophenoxy)-6-hydroxy-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-hydroxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide
• PubChem CID: 11706390
• Molecular Formula: C31H33FN4O3
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.25
• IUPAC Name: N,N-diethyl-4-[7-(4-fluorophenoxy)-6-hydroxy-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(O)cc3CCN2Cc2nc[nH]c2C)cc1
• InChI: InChI=1S/C31H33FN4O3/c1-4-35(5-2)31(38)22-8-6-21(7-9-22)30-26-17-29(39-25-12-10-24(32)11-13-25)28(37)16-23(26)14-15-36(30)18-27-20(3)33-19-34-27/h6-13,16-17,19,30,37H,4-5,14-15,18H2,1-3H3,(H,33,34)
• InChIKey: PXKQQKGAEIYZKP-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[7-(4-fluorophenoxy)-6-hydroxy-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-hydroxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide (CID 11706390) is N,N-diethyl-4-[7-(4-fluorophenoxy)-6-hydroxy-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-hydroxy-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-hydroxy-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(O)cc3CCN2Cc2nc[nH]c2C)cc1.

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

The InChIKey is PXKQQKGAEIYZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-4-35(5-2)31(38)22-8-6-21(7-9-22)30-26-17-29(39-25-12-10-24(32)11-13-25)28(37)16-23(26)14-15-36(30)18-27-20(3)33-19-34-27/h6-13,16-17,19,30,37H,4-5,14-15,18H2,1-3H3,(H,33,34).

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

N,N-diethyl-4-[7-(4-fluorophenoxy)-6-hydroxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide has a molecular weight of 528.63 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 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-hydroxy-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzamide is sourced from PubChem (CID 11706390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).