tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate

C23H33ClFN5O2S — CID 169255548

About tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate

tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate (PubChem CID 169255548) has the molecular formula C23H33ClFN5O2S and a molecular weight of 498.07 g/mol. Its IUPAC name is tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate
• PubChem CID: 169255548
• Molecular Formula: C23H33ClFN5O2S
• Molecular Weight: 498.07 g/mol
• Exact Mass: 497.20
• IUPAC Name: tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate
• SMILES: CCCN(CC1CCC(C)c2nc(Cl)c(F)c3nc(SCC)nc(c23)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H33ClFN5O2S/c1-7-11-30(22(31)32-23(4,5)6)12-14-10-9-13(3)17-15-18(16(25)19(24)27-17)28-21(33-8-2)29-20(15)26-14/h13-14H,7-12H2,1-6H3,(H,26,28,29)
• InChIKey: VGIUHNZELIWSCX-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.07
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate?

The IUPAC name of tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate (CID 169255548) is tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate.

What is the SMILES notation for tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate?

The canonical SMILES for tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate is CCCN(CC1CCC(C)c2nc(Cl)c(F)c3nc(SCC)nc(c23)N1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate?

The InChIKey is VGIUHNZELIWSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClFN5O2S/c1-7-11-30(22(31)32-23(4,5)6)12-14-10-9-13(3)17-15-18(16(25)19(24)27-17)28-21(33-8-2)29-20(15)26-14/h13-14H,7-12H2,1-6H3,(H,26,28,29).

What are the key properties of tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate?

tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate has a molecular weight of 498.07 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate is sourced from PubChem (CID 169255548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).