tert-butyl 5-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C22H24BrClFIN4O3S — CID 168742816

About tert-butyl 5-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 5-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 168742816) has the molecular formula C22H24BrClFIN4O3S and a molecular weight of 685.78 g/mol. Its IUPAC name is tert-butyl 5-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• PubChem CID: 168742816
• Molecular Formula: C22H24BrClFIN4O3S
• Molecular Weight: 685.78 g/mol
• Exact Mass: 683.95
• IUPAC Name: tert-butyl 5-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• SMILES: CSc1nc2c(F)c(Br)c(I)cc2c(NC2C3CC2N(C(=O)OC(C)(C)C)C3)c1NC(=O)CCl
• InChI: InChI=1S/C22H24BrClFIN4O3S/c1-22(2,3)33-21(32)30-8-9-5-12(30)16(9)28-18-10-6-11(26)14(23)15(25)17(10)29-20(34-4)19(18)27-13(31)7-24/h6,9,12,16H,5,7-8H2,1-4H3,(H,27,31)(H,28,29)
• InChIKey: KFWJAJLVRDIBOD-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.78
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The IUPAC name of tert-butyl 5-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 168742816) is tert-butyl 5-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CSc1nc2c(F)c(Br)c(I)cc2c(NC2C3CC2N(C(=O)OC(C)(C)C)C3)c1NC(=O)CCl.

What is the InChIKey of tert-butyl 5-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The InChIKey is KFWJAJLVRDIBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClFIN4O3S/c1-22(2,3)33-21(32)30-8-9-5-12(30)16(9)28-18-10-6-11(26)14(23)15(25)17(10)29-20(34-4)19(18)27-13(31)7-24/h6,9,12,16H,5,7-8H2,1-4H3,(H,27,31)(H,28,29).

What are the key properties of tert-butyl 5-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

tert-butyl 5-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 685.78 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 168742816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).