2-[[(1S)-6-chloro-7-[(4-chloro-2,6-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H26Cl2F3N3O4 — CID 171743354

About 2-[[(1S)-6-chloro-7-[(4-chloro-2,6-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(1S)-6-chloro-7-[(4-chloro-2,6-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 171743354) has the molecular formula C30H26Cl2F3N3O4 and a molecular weight of 620.46 g/mol. Its IUPAC name is 2-[[(1S)-6-chloro-7-[(4-chloro-2,6-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-6-chloro-7-[(4-chloro-2,6-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 171743354
• Molecular Formula: C30H26Cl2F3N3O4
• Molecular Weight: 620.46 g/mol
• Exact Mass: 619.13
• IUPAC Name: 2-[[(1S)-6-chloro-7-[(4-chloro-2,6-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: C[C@H]1c2cc(OCc3c(F)cc(Cl)cc3F)c(Cl)cc2CCN1Cc1nc2ccc(C(=O)O)c(F)c2n1C[C@@H]1CCO1
• InChI: InChI=1S/C30H26Cl2F3N3O4/c1-15-20-11-26(42-14-21-23(33)9-17(31)10-24(21)34)22(32)8-16(20)4-6-37(15)13-27-36-25-3-2-19(30(39)40)28(35)29(25)38(27)12-18-5-7-41-18/h2-3,8-11,15,18H,4-7,12-14H2,1H3,(H,39,40)/t15-,18-/m0/s1
• InChIKey: ZRAOXFGXGPSXKZ-YJBOKZPZSA-N
• XLogP: 6.95
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.46
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-6-chloro-7-[(4-chloro-2,6-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(1S)-6-chloro-7-[(4-chloro-2,6-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 171743354) is 2-[[(1S)-6-chloro-7-[(4-chloro-2,6-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(1S)-6-chloro-7-[(4-chloro-2,6-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(1S)-6-chloro-7-[(4-chloro-2,6-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C[C@H]1c2cc(OCc3c(F)cc(Cl)cc3F)c(Cl)cc2CCN1Cc1nc2ccc(C(=O)O)c(F)c2n1C[C@@H]1CCO1.

What is the InChIKey of 2-[[(1S)-6-chloro-7-[(4-chloro-2,6-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is ZRAOXFGXGPSXKZ-YJBOKZPZSA-N. The full InChI is InChI=1S/C30H26Cl2F3N3O4/c1-15-20-11-26(42-14-21-23(33)9-17(31)10-24(21)34)22(32)8-16(20)4-6-37(15)13-27-36-25-3-2-19(30(39)40)28(35)29(25)38(27)12-18-5-7-41-18/h2-3,8-11,15,18H,4-7,12-14H2,1H3,(H,39,40)/t15-,18-/m0/s1.

What are the key properties of 2-[[(1S)-6-chloro-7-[(4-chloro-2,6-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[(1S)-6-chloro-7-[(4-chloro-2,6-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 620.46 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-6-chloro-7-[(4-chloro-2,6-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171743354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).