[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

C35H37FN4O6 — CID 171470589

IUPAC[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
SMILESO=COc1ccc2nc(CN3CCC4c5nc(OCc6ccc(C7COC7)cc6F)ccc5COCC4C3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C35H37FN4O6/c36-30-11-22(26-18-43-19-26)1-2-23(30)20-45-34-6-3-24-16-42-17-25-13-39(9-7-29(25)35(24)38-34)15-33-37-31-5-4-27(46-21-41)12-32(31)40(33)14-28-8-10-44-28/h1-6,11-12,21,25-26,28-29H,7-10,13-20H2/t25?,28-,29?/m0/s1
InChIKeyNBGWPZVNMAGCLO-ABPREGFTSA-N
MW628.70 g/mol
LogP4.72
Rot. Bonds10

About [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

[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 (PubChem CID 171470589) has the molecular formula C35H37FN4O6 and a molecular weight of 628.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID171470589
Molecular FormulaC35H37FN4O6
Molecular Weight628.70 g/mol
Exact Mass628.27
IUPAC Name[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
SMILESO=COc1ccc2nc(CN3CCC4c5nc(OCc6ccc(C7COC7)cc6F)ccc5COCC4C3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C35H37FN4O6/c36-30-11-22(26-18-43-19-26)1-2-23(30)20-45-34-6-3-24-16-42-17-25-13-39(9-7-29(25)35(24)38-34)15-33-37-31-5-4-27(46-21-41)12-32(31)40(33)14-28-8-10-44-28/h1-6,11-12,21,25-26,28-29H,7-10,13-20H2/t25?,28-,29?/m0/s1
InChIKeyNBGWPZVNMAGCLO-ABPREGFTSA-N
XLogP4.72
TPSA97.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.70
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[4-[[2-chloro-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 171424211
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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167273136
2-[[4-[[2-chloro-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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167273762
[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-[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-[[4-[6-[[2-(difluoromethyl)-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methyl formate
CID 171424393
2-[[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 134611146
2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]pyridine
CID 162737978
2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167016334
2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-methylphenyl)methoxy]pyridine
CID 162737645
4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 168757436
2-[[4-[6-[[2-fluoro-4-[1-(oxetan-3-yl)triazol-4-yl]phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 174204240

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=COc1ccc2nc(CN3CCC4c5nc(OCc6ccc(C7COC7)cc6F)ccc5COCC4C3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of [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?
The InChIKey is NBGWPZVNMAGCLO-ABPREGFTSA-N. The full InChI is InChI=1S/C35H37FN4O6/c36-30-11-22(26-18-43-19-26)1-2-23(30)20-45-34-6-3-24-16-42-17-25-13-39(9-7-29(25)35(24)38-34)15-33-37-31-5-4-27(46-21-41)12-32(31)40(33)14-28-8-10-44-28/h1-6,11-12,21,25-26,28-29H,7-10,13-20H2/t25?,28-,29?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 628.70 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 171470589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).