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

C35H37FN4O6 — CID 167273136

IUPAC2-[[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
SMILESO=C(O)c1ccc2nc(CN3CCC4c5nc(OCc6ccc(C7COC7)cc6F)ccc5COCC4C3)n(CC3CCO3)c2c1
InChIInChI=1S/C35H37FN4O6/c36-29-11-21(26-18-44-19-26)1-2-23(29)20-46-33-6-4-24-16-43-17-25-13-39(9-7-28(25)34(24)38-33)15-32-37-30-5-3-22(35(41)42)12-31(30)40(32)14-27-8-10-45-27/h1-6,11-12,25-28H,7-10,13-20H2,(H,41,42)
InChIKeyADNXTNIRJANXNQ-UHFFFAOYSA-N
MW628.70 g/mol
LogP4.89
Rot. Bonds9

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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

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 (PubChem CID 167273136) 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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[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
PubChem CID167273136
Molecular FormulaC35H37FN4O6
Molecular Weight628.70 g/mol
Exact Mass628.27
IUPAC Name2-[[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
SMILESO=C(O)c1ccc2nc(CN3CCC4c5nc(OCc6ccc(C7COC7)cc6F)ccc5COCC4C3)n(CC3CCO3)c2c1
InChIInChI=1S/C35H37FN4O6/c36-29-11-21(26-18-44-19-26)1-2-23(29)20-46-33-6-4-24-16-43-17-25-13-39(9-7-28(25)34(24)38-33)15-32-37-30-5-3-22(35(41)42)12-31(30)40(32)14-27-8-10-45-27/h1-6,11-12,25-28H,7-10,13-20H2,(H,41,42)
InChIKeyADNXTNIRJANXNQ-UHFFFAOYSA-N
XLogP4.89
TPSA108.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.70
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid with MolForge

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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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167273762
[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
[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-[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
2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167020708
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
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 134611115
2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
CID 167611317
2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170764750

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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 167273136) 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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.
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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC4c5nc(OCc6ccc(C7COC7)cc6F)ccc5COCC4C3)n(CC3CCO3)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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is ADNXTNIRJANXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O6/c36-29-11-21(26-18-44-19-26)1-2-23(29)20-46-33-6-4-24-16-43-17-25-13-39(9-7-28(25)34(24)38-33)15-32-37-30-5-3-22(35(41)42)12-31(30)40(32)14-27-8-10-45-27/h1-6,11-12,25-28H,7-10,13-20H2,(H,41,42).
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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
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 has a molecular weight of 628.70 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167273136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).