1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]ethoxy]propan-1-one

C43H45ClFN5O3 — CID 22094756

About 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]ethoxy]propan-1-one

1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]ethoxy]propan-1-one (PubChem CID 22094756) has the molecular formula C43H45ClFN5O3 and a molecular weight of 734.32 g/mol. Its IUPAC name is 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]ethoxy]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]ethoxy]propan-1-one
• PubChem CID: 22094756
• Molecular Formula: C43H45ClFN5O3
• Molecular Weight: 734.32 g/mol
• Exact Mass: 733.32
• IUPAC Name: 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]ethoxy]propan-1-one
• SMILES: O=C(CCOCCN1CCC(Oc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
• InChI: InChI=1S/C43H45ClFN5O3/c44-34-11-14-37-33(28-34)10-9-32-4-3-20-46-42(32)41(37)31-15-23-49(24-16-31)40(51)19-26-52-27-25-48-21-17-36(18-22-48)53-43-47-38-5-1-2-6-39(38)50(43)29-30-7-12-35(45)13-8-30/h1-8,11-14,20,28,36H,9-10,15-19,21-27,29H2
• InChIKey: JMTLZRFDEJJWIK-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.32
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]ethoxy]propan-1-one?

The IUPAC name of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]ethoxy]propan-1-one (CID 22094756) is 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]ethoxy]propan-1-one.

What is the SMILES notation for 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]ethoxy]propan-1-one?

The canonical SMILES for 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]ethoxy]propan-1-one is O=C(CCOCCN1CCC(Oc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.

What is the InChIKey of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]ethoxy]propan-1-one?

The InChIKey is JMTLZRFDEJJWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45ClFN5O3/c44-34-11-14-37-33(28-34)10-9-32-4-3-20-46-42(32)41(37)31-15-23-49(24-16-31)40(51)19-26-52-27-25-48-21-17-36(18-22-48)53-43-47-38-5-1-2-6-39(38)50(43)29-30-7-12-35(45)13-8-30/h1-8,11-14,20,28,36H,9-10,15-19,21-27,29H2.

What are the key properties of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]ethoxy]propan-1-one?

1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]ethoxy]propan-1-one has a molecular weight of 734.32 g/mol, XLogP of 7.75, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]ethoxy]propan-1-one is sourced from PubChem (CID 22094756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).