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

C31H29FN4O4 — CID 167432013

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

2-[[7-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 167432013) has the molecular formula C31H29FN4O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-[[7-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[7-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 167432013
• Molecular Formula: C31H29FN4O4
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.22
• IUPAC Name: 2-[[7-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: CC1c2cc(OCc3ccc(C#N)cc3F)ccc2CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
• InChI: InChI=1S/C31H29FN4O4/c1-19-26-14-24(40-18-23-3-2-20(15-33)12-27(23)32)6-4-21(26)8-10-35(19)17-30-34-28-7-5-22(31(37)38)13-29(28)36(30)16-25-9-11-39-25/h2-7,12-14,19,25H,8-11,16-18H2,1H3,(H,37,38)/t19?,25-/m0/s1
• InChIKey: NMWSQTQOSMPISQ-BIAFCPFJSA-N
• XLogP: 5.23
• TPSA: 100.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[7-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 167432013) is 2-[[7-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-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-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[7-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CC1c2cc(OCc3ccc(C#N)cc3F)ccc2CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1.

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

The InChIKey is NMWSQTQOSMPISQ-BIAFCPFJSA-N. The full InChI is InChI=1S/C31H29FN4O4/c1-19-26-14-24(40-18-23-3-2-20(15-33)12-27(23)32)6-4-21(26)8-10-35(19)17-30-34-28-7-5-22(31(37)38)13-29(28)36(30)16-25-9-11-39-25/h2-7,12-14,19,25H,8-11,16-18H2,1H3,(H,37,38)/t19?,25-/m0/s1.

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

2-[[7-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 540.60 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167432013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).