methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C35H36ClFN4O6 — CID 176721152

About methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 176721152) has the molecular formula C35H36ClFN4O6 and a molecular weight of 663.15 g/mol. Its IUPAC name is methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 176721152
• Molecular Formula: C35H36ClFN4O6
• Molecular Weight: 663.15 g/mol
• Exact Mass: 662.23
• IUPAC Name: methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1cc(OC)c2nc(CN3CCN(c4cccc5c4O[C@@](C)(c4ccc(Cl)cc4F)O5)[C@@H]4CC[C@@H]43)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C35H36ClFN4O6/c1-35(23-8-7-21(36)17-24(23)37)46-29-6-4-5-27(33(29)47-35)40-13-12-39(25-9-10-26(25)40)19-31-38-32-28(41(31)18-22-11-14-45-22)15-20(34(42)44-3)16-30(32)43-2/h4-8,15-17,22,25-26H,9-14,18-19H2,1-3H3/t22-,25-,26+,35-/m0/s1
• InChIKey: TZQATTKWVIXEHZ-INMXJXNISA-N
• XLogP: 5.91
• TPSA: 87.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.15
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 176721152) is methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1cc(OC)c2nc(CN3CCN(c4cccc5c4O[C@@](C)(c4ccc(Cl)cc4F)O5)[C@@H]4CC[C@@H]43)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is TZQATTKWVIXEHZ-INMXJXNISA-N. The full InChI is InChI=1S/C35H36ClFN4O6/c1-35(23-8-7-21(36)17-24(23)37)46-29-6-4-5-27(33(29)47-35)40-13-12-39(25-9-10-26(25)40)19-31-38-32-28(41(31)18-22-11-14-45-22)15-20(34(42)44-3)16-30(32)43-2/h4-8,15-17,22,25-26H,9-14,18-19H2,1-3H3/t22-,25-,26+,35-/m0/s1.

What are the key properties of methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 663.15 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 176721152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).