2-[[7-[2-(4-chloro-2-fluorophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H29ClFN3O4 — CID 167431936

About 2-[[7-[2-(4-chloro-2-fluorophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[7-[2-(4-chloro-2-fluorophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 167431936) has the molecular formula C30H29ClFN3O4 and a molecular weight of 550.03 g/mol. Its IUPAC name is 2-[[7-[2-(4-chloro-2-fluorophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[7-[2-(4-chloro-2-fluorophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 167431936
• Molecular Formula: C30H29ClFN3O4
• Molecular Weight: 550.03 g/mol
• Exact Mass: 549.18
• IUPAC Name: 2-[[7-[2-(4-chloro-2-fluorophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCc4ccc(OCCc5ccc(Cl)cc5F)cc4C3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C30H29ClFN3O4/c31-23-4-1-20(26(32)15-23)8-11-38-24-5-2-19-7-10-34(16-22(19)13-24)18-29-33-27-6-3-21(30(36)37)14-28(27)35(29)17-25-9-12-39-25/h1-6,13-15,25H,7-12,16-18H2,(H,36,37)/t25-/m0/s1
• InChIKey: IIBYBGYYDYUIQV-VWLOTQADSA-N
• XLogP: 5.50
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.03
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[2-(4-chloro-2-fluorophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[7-[2-(4-chloro-2-fluorophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 167431936) is 2-[[7-[2-(4-chloro-2-fluorophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[7-[2-(4-chloro-2-fluorophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[7-[2-(4-chloro-2-fluorophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCc4ccc(OCCc5ccc(Cl)cc5F)cc4C3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[7-[2-(4-chloro-2-fluorophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is IIBYBGYYDYUIQV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H29ClFN3O4/c31-23-4-1-20(26(32)15-23)8-11-38-24-5-2-19-7-10-34(16-22(19)13-24)18-29-33-27-6-3-21(30(36)37)14-28(27)35(29)17-25-9-12-39-25/h1-6,13-15,25H,7-12,16-18H2,(H,36,37)/t25-/m0/s1.

What are the key properties of 2-[[7-[2-(4-chloro-2-fluorophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[7-[2-(4-chloro-2-fluorophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 550.03 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[2-(4-chloro-2-fluorophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167431936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).