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

C34H33ClF2N4O5 — CID 175872296

IUPACmethyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(CN3CCN(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)[C@H]4CC[C@H]43)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C34H33ClF2N4O5/c1-34(22-7-6-20(35)16-23(22)36)45-29-5-3-4-27(32(29)46-34)40-12-11-39(25-8-9-26(25)40)18-30-38-31-24(37)14-19(33(42)43-2)15-28(31)41(30)17-21-10-13-44-21/h3-7,14-16,21,25-26H,8-13,17-18H2,1-2H3/t21-,25+,26-,34?/m0/s1
InChIKeyQSUXZJMAVSZUKJ-DGLBNPGNSA-N
MW651.11 g/mol
LogP6.04
Rot. Bonds7

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

methyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 175872296) has the molecular formula C34H33ClF2N4O5 and a molecular weight of 651.11 g/mol. Its IUPAC name is methyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID175872296
Molecular FormulaC34H33ClF2N4O5
Molecular Weight651.11 g/mol
Exact Mass650.21
IUPAC Namemethyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(CN3CCN(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)[C@H]4CC[C@H]43)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C34H33ClF2N4O5/c1-34(22-7-6-20(35)16-23(22)36)45-29-5-3-4-27(32(29)46-34)40-12-11-39(25-8-9-26(25)40)18-30-38-31-24(37)14-19(33(42)43-2)15-28(31)41(30)17-21-10-13-44-21/h3-7,14-16,21,25-26H,8-13,17-18H2,1-2H3/t21-,25+,26-,34?/m0/s1
InChIKeyQSUXZJMAVSZUKJ-DGLBNPGNSA-N
XLogP6.04
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.11
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

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
2-[[(4aR,7aS)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175861094
methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6R)-5-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175872306
4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
CID 170287066
methyl 2-[[(4aR,7aS)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175861128
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-methoxy-6-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587760
ethyl 2-[[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 168854851
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 167137503
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 156869864
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171360912
methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
CID 169160423
methyl 2-[[(4aS,7aR)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate
CID 176835717

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 175872296) is methyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1cc(F)c2nc(CN3CCN(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)[C@H]4CC[C@H]43)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is QSUXZJMAVSZUKJ-DGLBNPGNSA-N. The full InChI is InChI=1S/C34H33ClF2N4O5/c1-34(22-7-6-20(35)16-23(22)36)45-29-5-3-4-27(32(29)46-34)40-12-11-39(25-8-9-26(25)40)18-30-38-31-24(37)14-19(33(42)43-2)15-28(31)41(30)17-21-10-13-44-21/h3-7,14-16,21,25-26H,8-13,17-18H2,1-2H3/t21-,25+,26-,34?/m0/s1.
What are the key properties of methyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 651.11 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 175872296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).