4-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-yl]-2,7-dioxa-3,5-diazabicyclo[4.1.0]hept-4-ene

C35H36ClFN6O5 — CID 178060222

About 4-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-yl]-2,7-dioxa-3,5-diazabicyclo[4.1.0]hept-4-ene

4-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-yl]-2,7-dioxa-3,5-diazabicyclo[4.1.0]hept-4-ene (PubChem CID 178060222) has the molecular formula C35H36ClFN6O5 and a molecular weight of 675.16 g/mol. Its IUPAC name is 4-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-yl]-2,7-dioxa-3,5-diazabicyclo[4.1.0]hept-4-ene.

Molecular Properties

• Compound Name: 4-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-yl]-2,7-dioxa-3,5-diazabicyclo[4.1.0]hept-4-ene
• PubChem CID: 178060222
• Molecular Formula: C35H36ClFN6O5
• Molecular Weight: 675.16 g/mol
• Exact Mass: 674.24
• IUPAC Name: 4-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-yl]-2,7-dioxa-3,5-diazabicyclo[4.1.0]hept-4-ene
• SMILES: CC1(C)COC[C@H]1n1c(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cn3)O4)CC2)nc2c(F)cc(C3=NC4OC4ON3)cc21
• InChI: InChI=1S/C35H36ClFN6O5/c1-34(2)18-44-17-27(34)43-24-14-20(31-40-32-33(45-32)48-41-31)13-23(37)29(24)39-28(43)16-42-11-9-19(10-12-42)22-5-4-6-25-30(22)47-35(3,46-25)26-8-7-21(36)15-38-26/h4-8,13-15,19,27,32-33H,9-12,16-18H2,1-3H3,(H,40,41)/t27-,32?,33?,35+/m1/s1
• InChIKey: IWVSVHQJMCUUNG-GCJCDYEESA-N
• XLogP: 5.81
• TPSA: 107.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.16
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-yl]-2,7-dioxa-3,5-diazabicyclo[4.1.0]hept-4-ene?

The IUPAC name of 4-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-yl]-2,7-dioxa-3,5-diazabicyclo[4.1.0]hept-4-ene (CID 178060222) is 4-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-yl]-2,7-dioxa-3,5-diazabicyclo[4.1.0]hept-4-ene.

What is the SMILES notation for 4-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-yl]-2,7-dioxa-3,5-diazabicyclo[4.1.0]hept-4-ene?

The canonical SMILES for 4-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-yl]-2,7-dioxa-3,5-diazabicyclo[4.1.0]hept-4-ene is CC1(C)COC[C@H]1n1c(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cn3)O4)CC2)nc2c(F)cc(C3=NC4OC4ON3)cc21.

What is the InChIKey of 4-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-yl]-2,7-dioxa-3,5-diazabicyclo[4.1.0]hept-4-ene?

The InChIKey is IWVSVHQJMCUUNG-GCJCDYEESA-N. The full InChI is InChI=1S/C35H36ClFN6O5/c1-34(2)18-44-17-27(34)43-24-14-20(31-40-32-33(45-32)48-41-31)13-23(37)29(24)39-28(43)16-42-11-9-19(10-12-42)22-5-4-6-25-30(22)47-35(3,46-25)26-8-7-21(36)15-38-26/h4-8,13-15,19,27,32-33H,9-12,16-18H2,1-3H3,(H,40,41)/t27-,32?,33?,35+/m1/s1.

What are the key properties of 4-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-yl]-2,7-dioxa-3,5-diazabicyclo[4.1.0]hept-4-ene?

4-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-yl]-2,7-dioxa-3,5-diazabicyclo[4.1.0]hept-4-ene has a molecular weight of 675.16 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-yl]-2,7-dioxa-3,5-diazabicyclo[4.1.0]hept-4-ene is sourced from PubChem (CID 178060222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).