tert-butyl 5-(8-bromo-5-chloro-7-fluoro-9-iodo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

C21H20BrClFIN4O3 — CID 168742810

About tert-butyl 5-(8-bromo-5-chloro-7-fluoro-9-iodo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 5-(8-bromo-5-chloro-7-fluoro-9-iodo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 168742810) has the molecular formula C21H20BrClFIN4O3 and a molecular weight of 637.68 g/mol. Its IUPAC name is tert-butyl 5-(8-bromo-5-chloro-7-fluoro-9-iodo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-(8-bromo-5-chloro-7-fluoro-9-iodo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
• PubChem CID: 168742810
• Molecular Formula: C21H20BrClFIN4O3
• Molecular Weight: 637.68 g/mol
• Exact Mass: 635.94
• IUPAC Name: tert-butyl 5-(8-bromo-5-chloro-7-fluoro-9-iodo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CC1C2N1CC(=O)Nc2c(Cl)nc3c(F)c(Br)c(I)cc3c21
• InChI: InChI=1S/C21H20BrClFIN4O3/c1-21(2,3)32-20(31)28-6-8-4-11(28)17(8)29-7-12(30)26-16-18(29)9-5-10(25)13(22)14(24)15(9)27-19(16)23/h5,8,11,17H,4,6-7H2,1-3H3,(H,26,30)
• InChIKey: XBELUNFAXJKJEX-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.68
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(8-bromo-5-chloro-7-fluoro-9-iodo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The IUPAC name of tert-butyl 5-(8-bromo-5-chloro-7-fluoro-9-iodo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 168742810) is tert-butyl 5-(8-bromo-5-chloro-7-fluoro-9-iodo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-azabicyclo[2.1.1]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-(8-bromo-5-chloro-7-fluoro-9-iodo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The canonical SMILES for tert-butyl 5-(8-bromo-5-chloro-7-fluoro-9-iodo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-azabicyclo[2.1.1]hexane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1C2N1CC(=O)Nc2c(Cl)nc3c(F)c(Br)c(I)cc3c21.

What is the InChIKey of tert-butyl 5-(8-bromo-5-chloro-7-fluoro-9-iodo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The InChIKey is XBELUNFAXJKJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClFIN4O3/c1-21(2,3)32-20(31)28-6-8-4-11(28)17(8)29-7-12(30)26-16-18(29)9-5-10(25)13(22)14(24)15(9)27-19(16)23/h5,8,11,17H,4,6-7H2,1-3H3,(H,26,30).

What are the key properties of tert-butyl 5-(8-bromo-5-chloro-7-fluoro-9-iodo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?

tert-butyl 5-(8-bromo-5-chloro-7-fluoro-9-iodo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 637.68 g/mol, XLogP of 5.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(8-bromo-5-chloro-7-fluoro-9-iodo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 168742810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).