3-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide

C29H25FN4O2 — CID 24876690

About 3-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide

3-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide (PubChem CID 24876690) has the molecular formula C29H25FN4O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 3-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 3-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide
• PubChem CID: 24876690
• Molecular Formula: C29H25FN4O2
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.20
• IUPAC Name: 3-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide
• SMILES: CCOc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1
• InChI: InChI=1S/C29H25FN4O2/c1-3-36-25-13-22(12-23(14-25)29(35)33-18(2)19-8-10-24(30)11-9-19)27-17-32-28(34-27)26-15-20-6-4-5-7-21(20)16-31-26/h4-18H,3H2,1-2H3,(H,32,34)(H,33,35)/t18-/m1/s1
• InChIKey: VKBWQOGBSTWXFR-GOSISDBHSA-N
• XLogP: 6.32
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide?

The IUPAC name of 3-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide (CID 24876690) is 3-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide.

What is the SMILES notation for 3-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide?

The canonical SMILES for 3-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide is CCOc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1.

What is the InChIKey of 3-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide?

The InChIKey is VKBWQOGBSTWXFR-GOSISDBHSA-N. The full InChI is InChI=1S/C29H25FN4O2/c1-3-36-25-13-22(12-23(14-25)29(35)33-18(2)19-8-10-24(30)11-9-19)27-17-32-28(34-27)26-15-20-6-4-5-7-21(20)16-31-26/h4-18H,3H2,1-2H3,(H,32,34)(H,33,35)/t18-/m1/s1.

What are the key properties of 3-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide?

3-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide has a molecular weight of 480.54 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide is sourced from PubChem (CID 24876690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).