methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6S)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C47H48ClFN8O7 — CID 175861074

About methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6S)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6S)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 175861074) has the molecular formula C47H48ClFN8O7 and a molecular weight of 891.40 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6S)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6S)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 175861074
• Molecular Formula: C47H48ClFN8O7
• Molecular Weight: 891.40 g/mol
• Exact Mass: 890.33
• IUPAC Name: methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6S)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.COC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)[C@H]4CC[C@H]43)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C33H33FN6O4.C14H15ClN2O3/c1-42-33(41)22-7-8-26-29(16-22)40(18-24-11-14-43-24)31(36-26)19-38-12-13-39(28-10-9-27(28)38)30-3-2-4-32(37-30)44-20-23-6-5-21(17-35)15-25(23)34;1-19-14(18)9-2-3-11-12(6-9)17(13(7-15)16-11)8-10-4-5-20-10/h2-8,15-16,24,27-28H,9-14,18-20H2,1H3;2-3,6,10H,4-5,7-8H2,1H3/t24-,27+,28-;10-/m00/s1
• InChIKey: JZSUFCGIOOBVIQ-ICBUPNHTSA-N
• XLogP: 6.80
• TPSA: 159.09 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.40
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6S)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6S)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 175861074) is methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6S)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6S)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6S)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.COC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)[C@H]4CC[C@H]43)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6S)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is JZSUFCGIOOBVIQ-ICBUPNHTSA-N. The full InChI is InChI=1S/C33H33FN6O4.C14H15ClN2O3/c1-42-33(41)22-7-8-26-29(16-22)40(18-24-11-14-43-24)31(36-26)19-38-12-13-39(28-10-9-27(28)38)30-3-2-4-32(37-30)44-20-23-6-5-21(17-35)15-25(23)34;1-19-14(18)9-2-3-11-12(6-9)17(13(7-15)16-11)8-10-4-5-20-10/h2-8,15-16,24,27-28H,9-14,18-20H2,1H3;2-3,6,10H,4-5,7-8H2,1H3/t24-,27+,28-;10-/m00/s1.

What are the key properties of methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6S)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6S)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 891.40 g/mol, XLogP of 6.80, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6S)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 175861074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).