[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

C₃₅H₃₇ClN₄O₆ — CID 171424211

About [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

[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 (PubChem CID 171424211) has the molecular formula C₃₅H₃₇ClN₄O₆ and a molecular weight of 645.16 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 171424211
• Molecular Formula: C₃₅H₃₇ClN₄O₆
• Molecular Weight: 645.16 g/mol
• Exact Mass: 644.24
• IUPAC Name: [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
• SMILES: O=COc1ccc2nc(CN3CCC4c5nc(OCc6ccc(C7COC7)cc6Cl)ccc5COCC4C3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C35H37ClN4O6/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
• InChIKey: WKRLZLCWTSMMDM-ABPREGFTSA-N
• XLogP: 5.24
• TPSA: 97.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.16
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is O=COc1ccc2nc(CN3CCC4c5nc(OCc6ccc(C7COC7)cc6Cl)ccc5COCC4C3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of [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?

The InChIKey is WKRLZLCWTSMMDM-ABPREGFTSA-N. The full InChI is InChI=1S/C35H37ClN4O6/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-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?

[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 has a molecular weight of 645.16 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 171424211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171424211 — identifiers, structure, computed properties (public domain)

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