7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

C16H14BrClF3N3OS — CID 176724713

About 7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (PubChem CID 176724713) has the molecular formula C16H14BrClF3N3OS and a molecular weight of 468.73 g/mol. Its IUPAC name is 7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.

Molecular Properties

• Compound Name: 7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
• PubChem CID: 176724713
• Molecular Formula: C16H14BrClF3N3OS
• Molecular Weight: 468.73 g/mol
• Exact Mass: 466.97
• IUPAC Name: 7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
• SMILES: CSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OC(C1CC1)CN2CC(F)F
• InChI: InChI=1S/C16H14BrClF3N3OS/c1-26-16-22-13-9-14(11(18)10(17)12(13)21)25-7(6-2-3-6)4-24(5-8(19)20)15(9)23-16/h6-8H,2-5H2,1H3
• InChIKey: JZELGSYNVGSEEM-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 38.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.73
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?

The IUPAC name of 7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (CID 176724713) is 7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.

What is the SMILES notation for 7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?

The canonical SMILES for 7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is CSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OC(C1CC1)CN2CC(F)F.

What is the InChIKey of 7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?

The InChIKey is JZELGSYNVGSEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClF3N3OS/c1-26-16-22-13-9-14(11(18)10(17)12(13)21)25-7(6-2-3-6)4-24(5-8(19)20)15(9)23-16/h6-8H,2-5H2,1H3.

What are the key properties of 7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?

7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene has a molecular weight of 468.73 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is sourced from PubChem (CID 176724713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).