methyl 2-[[(4aR,7aS)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate

C46H42Cl2FN9O8 — CID 175861065

About methyl 2-[[(4aR,7aS)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[(4aR,7aS)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 175861065) has the molecular formula C46H42Cl2FN9O8 and a molecular weight of 938.80 g/mol. Its IUPAC name is methyl 2-[[(4aR,7aS)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(4aR,7aS)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 175861065
• Molecular Formula: C46H42Cl2FN9O8
• Molecular Weight: 938.80 g/mol
• Exact Mass: 937.25
• IUPAC Name: methyl 2-[[(4aR,7aS)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CCl)n(Cc3cocn3)c2c1.COC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(Cl)cc5F)n4)[C@H]4COC[C@H]43)n(Cc3cocn3)c2c1
• InChI: InChI=1S/C32H30ClFN6O5.C14H12ClN3O3/c1-42-32(41)20-6-8-25-26(11-20)40(13-23-16-44-19-35-23)30(36-25)14-38-9-10-39(28-18-43-17-27(28)38)29-3-2-4-31(37-29)45-15-21-5-7-22(33)12-24(21)34;1-20-14(19)9-2-3-11-12(4-9)18(13(5-15)17-11)6-10-7-21-8-16-10/h2-8,11-12,16,19,27-28H,9-10,13-15,17-18H2,1H3;2-4,7-8H,5-6H2,1H3/t27-,28+;/m1./s1
• InChIKey: XDCBBAVIXXJIGJ-CNORLSDQSA-N
• XLogP: 7.31
• TPSA: 178.13 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.80
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4aR,7aS)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[(4aR,7aS)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate (CID 175861065) is methyl 2-[[(4aR,7aS)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[(4aR,7aS)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[(4aR,7aS)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CCl)n(Cc3cocn3)c2c1.COC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(Cl)cc5F)n4)[C@H]4COC[C@H]43)n(Cc3cocn3)c2c1.

What is the InChIKey of methyl 2-[[(4aR,7aS)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is XDCBBAVIXXJIGJ-CNORLSDQSA-N. The full InChI is InChI=1S/C32H30ClFN6O5.C14H12ClN3O3/c1-42-32(41)20-6-8-25-26(11-20)40(13-23-16-44-19-35-23)30(36-25)14-38-9-10-39(28-18-43-17-27(28)38)29-3-2-4-31(37-29)45-15-21-5-7-22(33)12-24(21)34;1-20-14(19)9-2-3-11-12(4-9)18(13(5-15)17-11)6-10-7-21-8-16-10/h2-8,11-12,16,19,27-28H,9-10,13-15,17-18H2,1H3;2-4,7-8H,5-6H2,1H3/t27-,28+;/m1./s1.

What are the key properties of methyl 2-[[(4aR,7aS)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[[(4aR,7aS)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 938.80 g/mol, XLogP of 7.31, 13 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(4aR,7aS)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 175861065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).