tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-prop-1-ynylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C31H36BrFN4O4S — CID 168734445

About tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-prop-1-ynylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-prop-1-ynylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 168734445) has the molecular formula C31H36BrFN4O4S and a molecular weight of 659.62 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-prop-1-ynylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-prop-1-ynylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• PubChem CID: 168734445
• Molecular Formula: C31H36BrFN4O4S
• Molecular Weight: 659.62 g/mol
• Exact Mass: 658.16
• IUPAC Name: tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-prop-1-ynylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• SMILES: CC#Cc1c(SC)nc2c(F)c(Br)c(CCC#N)cc2c1N(C(=O)OC(C)(C)C)C1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C31H36BrFN4O4S/c1-9-11-19-26(20-14-17(12-10-13-34)22(32)23(33)24(20)35-27(19)42-8)37(29(39)41-31(5,6)7)25-18-15-21(25)36(16-18)28(38)40-30(2,3)4/h14,18,21,25H,10,12,15-16H2,1-8H3/t18-,21-,25?/m1/s1
• InChIKey: YALHVHWFDZZDCA-LCHCQGBESA-N
• XLogP: 7.44
• TPSA: 95.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.62
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-prop-1-ynylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 168734445) is tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-prop-1-ynylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

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

The canonical SMILES for tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-prop-1-ynylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CC#Cc1c(SC)nc2c(F)c(Br)c(CCC#N)cc2c1N(C(=O)OC(C)(C)C)C1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2.

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

The InChIKey is YALHVHWFDZZDCA-LCHCQGBESA-N. The full InChI is InChI=1S/C31H36BrFN4O4S/c1-9-11-19-26(20-14-17(12-10-13-34)22(32)23(33)24(20)35-27(19)42-8)37(29(39)41-31(5,6)7)25-18-15-21(25)36(16-18)28(38)40-30(2,3)4/h14,18,21,25H,10,12,15-16H2,1-8H3/t18-,21-,25?/m1/s1.

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

tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-prop-1-ynylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 659.62 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-prop-1-ynylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 168734445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).