4-[2-(1,3-benzodioxol-5-yl)-4-[3-[4-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenoxy]butoxy]propoxy]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile

C45H44ClFN8O6 — CID 147972338

About 4-[2-(1,3-benzodioxol-5-yl)-4-[3-[4-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenoxy]butoxy]propoxy]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile

4-[2-(1,3-benzodioxol-5-yl)-4-[3-[4-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenoxy]butoxy]propoxy]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile (PubChem CID 147972338) has the molecular formula C45H44ClFN8O6 and a molecular weight of 847.35 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-4-[3-[4-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenoxy]butoxy]propoxy]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[2-(1,3-benzodioxol-5-yl)-4-[3-[4-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenoxy]butoxy]propoxy]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile
• PubChem CID: 147972338
• Molecular Formula: C45H44ClFN8O6
• Molecular Weight: 847.35 g/mol
• Exact Mass: 846.31
• IUPAC Name: 4-[2-(1,3-benzodioxol-5-yl)-4-[3-[4-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenoxy]butoxy]propoxy]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile
• SMILES: Cc1c(N2CC(OCCCOCCCCOc3ccc([C@H]4Nc5cc(F)cc6c(=O)[nH]nc(c56)[C@@H]4c4ncnn4C)cc3)CC2c2ccc3c(c2)OCO3)ccc(C#N)c1Cl
• InChI: InChI=1S/C45H44ClFN8O6/c1-26-35(12-8-29(22-48)41(26)46)55-23-32(21-36(55)28-9-13-37-38(18-28)61-25-60-37)59-17-5-15-57-14-3-4-16-58-31-10-6-27(7-11-31)42-40(44-49-24-50-54(44)2)43-39-33(45(56)53-52-43)19-30(47)20-34(39)51-42/h6-13,18-20,24,32,36,40,42,51H,3-5,14-17,21,23,25H2,1-2H3,(H,53,56)/t32?,36?,40-,42-/m1/s1
• InChIKey: IROZFYIMBKPZHX-NITREDBPSA-N
• XLogP: 7.65
• TPSA: 161.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.35
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-4-[3-[4-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenoxy]butoxy]propoxy]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile?

The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-4-[3-[4-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenoxy]butoxy]propoxy]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile (CID 147972338) is 4-[2-(1,3-benzodioxol-5-yl)-4-[3-[4-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenoxy]butoxy]propoxy]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile.

What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)-4-[3-[4-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenoxy]butoxy]propoxy]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile?

The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-4-[3-[4-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenoxy]butoxy]propoxy]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile is Cc1c(N2CC(OCCCOCCCCOc3ccc([C@H]4Nc5cc(F)cc6c(=O)[nH]nc(c56)[C@@H]4c4ncnn4C)cc3)CC2c2ccc3c(c2)OCO3)ccc(C#N)c1Cl.

What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)-4-[3-[4-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenoxy]butoxy]propoxy]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile?

The InChIKey is IROZFYIMBKPZHX-NITREDBPSA-N. The full InChI is InChI=1S/C45H44ClFN8O6/c1-26-35(12-8-29(22-48)41(26)46)55-23-32(21-36(55)28-9-13-37-38(18-28)61-25-60-37)59-17-5-15-57-14-3-4-16-58-31-10-6-27(7-11-31)42-40(44-49-24-50-54(44)2)43-39-33(45(56)53-52-43)19-30(47)20-34(39)51-42/h6-13,18-20,24,32,36,40,42,51H,3-5,14-17,21,23,25H2,1-2H3,(H,53,56)/t32?,36?,40-,42-/m1/s1.

What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)-4-[3-[4-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenoxy]butoxy]propoxy]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile?

4-[2-(1,3-benzodioxol-5-yl)-4-[3-[4-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenoxy]butoxy]propoxy]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile has a molecular weight of 847.35 g/mol, XLogP of 7.65, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1,3-benzodioxol-5-yl)-4-[3-[4-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenoxy]butoxy]propoxy]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 147972338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).