11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene

C24H21F2N5OS — CID 53332160

About 11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene

11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene (PubChem CID 53332160) has the molecular formula C24H21F2N5OS and a molecular weight of 465.53 g/mol. Its IUPAC name is 11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene.

Molecular Properties

• Compound Name: 11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
• PubChem CID: 53332160
• Molecular Formula: C24H21F2N5OS
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.14
• IUPAC Name: 11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
• SMILES: CCCCOc1ccc(-c2cc3c4nnc(SCc5ccc(F)cc5F)n4ccn3n2)cc1
• InChI: InChI=1S/C24H21F2N5OS/c1-2-3-12-32-19-8-5-16(6-9-19)21-14-22-23-27-28-24(30(23)10-11-31(22)29-21)33-15-17-4-7-18(25)13-20(17)26/h4-11,13-14H,2-3,12,15H2,1H3
• InChIKey: RJHRIBNTUJQGRR-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 56.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	5.79
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 11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?

The IUPAC name of 11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene (CID 53332160) is 11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene.

What is the SMILES notation for 11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?

The canonical SMILES for 11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene is CCCCOc1ccc(-c2cc3c4nnc(SCc5ccc(F)cc5F)n4ccn3n2)cc1.

What is the InChIKey of 11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?

The InChIKey is RJHRIBNTUJQGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5OS/c1-2-3-12-32-19-8-5-16(6-9-19)21-14-22-23-27-28-24(30(23)10-11-31(22)29-21)33-15-17-4-7-18(25)13-20(17)26/h4-11,13-14H,2-3,12,15H2,1H3.

What are the key properties of 11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?

11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene has a molecular weight of 465.53 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene is sourced from PubChem (CID 53332160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).