tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methoxyquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C23H25BrFIN4O3 — CID 156892185

About tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methoxyquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methoxyquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 156892185) has the molecular formula C23H25BrFIN4O3 and a molecular weight of 631.28 g/mol. Its IUPAC name is tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methoxyquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methoxyquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• PubChem CID: 156892185
• Molecular Formula: C23H25BrFIN4O3
• Molecular Weight: 631.28 g/mol
• Exact Mass: 630.01
• IUPAC Name: tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methoxyquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• SMILES: COc1nc2c(F)c(Br)c(CCC#N)cc2c(N[C@H]2[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)c1I
• InChI: InChI=1S/C23H25BrFIN4O3/c1-23(2,3)33-22(31)30-10-12-9-14(30)18(12)28-20-13-8-11(6-5-7-27)15(24)16(25)19(13)29-21(32-4)17(20)26/h8,12,14,18H,5-6,9-10H2,1-4H3,(H,28,29)/t12-,14-,18+/m1/s1
• InChIKey: FCRMRSLOLDYXOB-DFHBCGBQSA-N
• XLogP: 5.63
• TPSA: 87.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.28
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methoxyquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methoxyquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 156892185) is tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methoxyquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methoxyquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methoxyquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is COc1nc2c(F)c(Br)c(CCC#N)cc2c(N[C@H]2[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)c1I.

What is the InChIKey of tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methoxyquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The InChIKey is FCRMRSLOLDYXOB-DFHBCGBQSA-N. The full InChI is InChI=1S/C23H25BrFIN4O3/c1-23(2,3)33-22(31)30-10-12-9-14(30)18(12)28-20-13-8-11(6-5-7-27)15(24)16(25)19(13)29-21(32-4)17(20)26/h8,12,14,18H,5-6,9-10H2,1-4H3,(H,28,29)/t12-,14-,18+/m1/s1.

What are the key properties of tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methoxyquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methoxyquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 631.28 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methoxyquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 156892185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).