tert-butyl 5-[[3-amino-7-bromo-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C24H32BrFN6O2 — CID 166478443

About tert-butyl 5-[[3-amino-7-bromo-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 5-[[3-amino-7-bromo-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 166478443) has the molecular formula C24H32BrFN6O2 and a molecular weight of 535.46 g/mol. Its IUPAC name is tert-butyl 5-[[3-amino-7-bromo-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[3-amino-7-bromo-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• PubChem CID: 166478443
• Molecular Formula: C24H32BrFN6O2
• Molecular Weight: 535.46 g/mol
• Exact Mass: 534.18
• IUPAC Name: tert-butyl 5-[[3-amino-7-bromo-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• SMILES: CN(C)C1CN(c2nc3c(F)c(Br)ccc3c(NC3C4CC3N(C(=O)OC(C)(C)C)C4)c2N)C1
• InChI: InChI=1S/C24H32BrFN6O2/c1-24(2,3)34-23(33)32-9-12-8-16(32)19(12)28-21-14-6-7-15(25)17(26)20(14)29-22(18(21)27)31-10-13(11-31)30(4)5/h6-7,12-13,16,19H,8-11,27H2,1-5H3,(H,28,29)
• InChIKey: XCWFBACREUMVFJ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 86.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.46
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[3-amino-7-bromo-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The IUPAC name of tert-butyl 5-[[3-amino-7-bromo-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 166478443) is tert-butyl 5-[[3-amino-7-bromo-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[[3-amino-7-bromo-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[[3-amino-7-bromo-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CN(C)C1CN(c2nc3c(F)c(Br)ccc3c(NC3C4CC3N(C(=O)OC(C)(C)C)C4)c2N)C1.

What is the InChIKey of tert-butyl 5-[[3-amino-7-bromo-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The InChIKey is XCWFBACREUMVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrFN6O2/c1-24(2,3)34-23(33)32-9-12-8-16(32)19(12)28-21-14-6-7-15(25)17(26)20(14)29-22(18(21)27)31-10-13(11-31)30(4)5/h6-7,12-13,16,19H,8-11,27H2,1-5H3,(H,28,29).

What are the key properties of tert-butyl 5-[[3-amino-7-bromo-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

tert-butyl 5-[[3-amino-7-bromo-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 535.46 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[3-amino-7-bromo-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 166478443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).