tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate

C21H25BrClFN4O3S — CID 176724676

About tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate

tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate (PubChem CID 176724676) has the molecular formula C21H25BrClFN4O3S and a molecular weight of 547.88 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate
• PubChem CID: 176724676
• Molecular Formula: C21H25BrClFN4O3S
• Molecular Weight: 547.88 g/mol
• Exact Mass: 546.05
• IUPAC Name: tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate
• SMILES: CSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OCCN2C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C21H25BrClFN4O3S/c1-21(2,3)31-20(29)27-7-5-11(6-8-27)28-9-10-30-17-12-16(15(24)13(22)14(17)23)25-19(32-4)26-18(12)28/h11H,5-10H2,1-4H3
• InChIKey: PNZBCVXQLZHVNN-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 67.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.88
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate (CID 176724676) is tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate is CSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OCCN2C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate?

The InChIKey is PNZBCVXQLZHVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClFN4O3S/c1-21(2,3)31-20(29)27-7-5-11(6-8-27)28-9-10-30-17-12-16(15(24)13(22)14(17)23)25-19(32-4)26-18(12)28/h11H,5-10H2,1-4H3.

What are the key properties of tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate?

tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate has a molecular weight of 547.88 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate is sourced from PubChem (CID 176724676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).