[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate

C25H28BFN2O5 — CID 171424264

IUPAC[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate
SMILESCC1(C)OB(c2ccc(Cc3nc4ccc(OC=O)cc4n3C[C@@H]3CCO3)c(F)c2)OC1(C)C
InChIInChI=1S/C25H28BFN2O5/c1-24(2)25(3,4)34-26(33-24)17-6-5-16(20(27)12-17)11-23-28-21-8-7-18(32-15-30)13-22(21)29(23)14-19-9-10-31-19/h5-8,12-13,15,19H,9-11,14H2,1-4H3/t19-/m0/s1
InChIKeyQRBSIHNKPRELDP-IBGZPJMESA-N
MW466.32 g/mol
LogP3.39
Rot. Bonds7

About [2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate

[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate (PubChem CID 171424264) has the molecular formula C25H28BFN2O5 and a molecular weight of 466.32 g/mol. Its IUPAC name is [2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate.

Molecular Properties

Compound Name[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate
PubChem CID171424264
Molecular FormulaC25H28BFN2O5
Molecular Weight466.32 g/mol
Exact Mass466.21
IUPAC Name[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate
SMILESCC1(C)OB(c2ccc(Cc3nc4ccc(OC=O)cc4n3C[C@@H]3CCO3)c(F)c2)OC1(C)C
InChIInChI=1S/C25H28BFN2O5/c1-24(2)25(3,4)34-26(33-24)17-6-5-16(20(27)12-17)11-23-28-21-8-7-18(32-15-30)13-22(21)29(23)14-19-9-10-31-19/h5-8,12-13,15,19H,9-11,14H2,1-4H3/t19-/m0/s1
InChIKeyQRBSIHNKPRELDP-IBGZPJMESA-N
XLogP3.39
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate with MolForge

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Related Compounds

methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate
CID 167438664
[2-[[4-[6-[[2-fluoro-4-(methylcarbamoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate
CID 176862508
2-[1-[[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylbenzimidazol-1-yl]methyl]cyclopropyl]acetonitrile
CID 171424306
[2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate
CID 176862500
[2-[[4-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate
CID 171470589
ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 155627025
2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 141417897
2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166496919
[2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate
CID 176862505
2-[[2-fluoro-4-[5-fluoro-4-[(2-fluoro-4-isocyanophenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155627010
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 167137489
2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde
CID 156813714

Frequently Asked Questions

What is the IUPAC name of [2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate?
The IUPAC name of [2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate (CID 171424264) is [2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate.
What is the SMILES notation for [2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate?
The canonical SMILES for [2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate is CC1(C)OB(c2ccc(Cc3nc4ccc(OC=O)cc4n3C[C@@H]3CCO3)c(F)c2)OC1(C)C.
What is the InChIKey of [2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate?
The InChIKey is QRBSIHNKPRELDP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28BFN2O5/c1-24(2)25(3,4)34-26(33-24)17-6-5-16(20(27)12-17)11-23-28-21-8-7-18(32-15-30)13-22(21)29(23)14-19-9-10-31-19/h5-8,12-13,15,19H,9-11,14H2,1-4H3/t19-/m0/s1.
What are the key properties of [2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate?
[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate has a molecular weight of 466.32 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate is sourced from PubChem (CID 171424264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).