tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

C25H28FN5O3 — CID 170340680

IUPACtert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCc1cn2nc(-c3cc(F)c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)oc4c3)cc(C)c2n1
InChIInChI=1S/C25H28FN5O3/c1-14-10-19(29-31-13-15(2)27-22(14)31)17-11-18(26)21-20(12-17)33-23(28-21)16-6-8-30(9-7-16)24(32)34-25(3,4)5/h10-13,16H,6-9H2,1-5H3
InChIKeyZUBDVXCIQNGBLS-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.41
Rot. Bonds2

About tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (PubChem CID 170340680) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
PubChem CID170340680
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Nametert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCc1cn2nc(-c3cc(F)c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)oc4c3)cc(C)c2n1
InChIInChI=1S/C25H28FN5O3/c1-14-10-19(29-31-13-15(2)27-22(14)31)17-11-18(26)21-20(12-17)33-23(28-21)16-6-8-30(9-7-16)24(32)34-25(3,4)5/h10-13,16H,6-9H2,1-5H3
InChIKeyZUBDVXCIQNGBLS-UHFFFAOYSA-N
XLogP5.41
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (CID 170340680) is tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is Cc1cn2nc(-c3cc(F)c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)oc4c3)cc(C)c2n1.
What is the InChIKey of tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is ZUBDVXCIQNGBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-14-10-19(29-31-13-15(2)27-22(14)31)17-11-18(26)21-20(12-17)33-23(28-21)16-6-8-30(9-7-16)24(32)34-25(3,4)5/h10-13,16H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzoxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170340680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).