(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-carboxylic acid

C19H17BrFIN4O3 — CID 166791213

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 166791213) has the molecular formula C19H17BrFIN4O3 and a molecular weight of 575.18 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

• Compound Name: (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-carboxylic acid
• PubChem CID: 166791213
• Molecular Formula: C19H17BrFIN4O3
• Molecular Weight: 575.18 g/mol
• Exact Mass: 573.95
• IUPAC Name: (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-carboxylic acid
• SMILES: COc1nc2c(F)c(Br)c(CCC#N)cc2c(N[C@H]2[C@@H]3C[C@H]2N(C(=O)O)C3)c1I
• InChI: InChI=1S/C19H17BrFIN4O3/c1-29-18-14(22)17(24-15-9-6-11(15)26(7-9)19(27)28)10-5-8(3-2-4-23)12(20)13(21)16(10)25-18/h5,9,11,15H,2-3,6-7H2,1H3,(H,24,25)(H,27,28)/t9-,11-,15+/m1/s1
• InChIKey: JWXMEZFEXBWDSH-OSQNNJELSA-N
• XLogP: 4.37
• TPSA: 98.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.18
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?

The IUPAC name of (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-carboxylic acid (CID 166791213) is (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-carboxylic acid.

What is the SMILES notation for (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-carboxylic acid?

The canonical SMILES for (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-carboxylic acid is COc1nc2c(F)c(Br)c(CCC#N)cc2c(N[C@H]2[C@@H]3C[C@H]2N(C(=O)O)C3)c1I.

What is the InChIKey of (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-carboxylic acid?

The InChIKey is JWXMEZFEXBWDSH-OSQNNJELSA-N. The full InChI is InChI=1S/C19H17BrFIN4O3/c1-29-18-14(22)17(24-15-9-6-11(15)26(7-9)19(27)28)10-5-8(3-2-4-23)12(20)13(21)16(10)25-18/h5,9,11,15H,2-3,6-7H2,1H3,(H,24,25)(H,27,28)/t9-,11-,15+/m1/s1.

What are the key properties of (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-carboxylic acid?

(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-carboxylic acid has a molecular weight of 575.18 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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-carboxylic acid is sourced from PubChem (CID 166791213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).