6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-1,3-benzoxazole

C25H29FN6O — CID 170593516

IUPAC6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-1,3-benzoxazole
SMILESCc1cn2nc(-c3cc(F)c4nc(N5CCC6(CCCN(C)C6)CC5)oc4c3)cc(C)c2n1
InChIInChI=1S/C25H29FN6O/c1-16-11-20(29-32-14-17(2)27-23(16)32)18-12-19(26)22-21(13-18)33-24(28-22)31-9-6-25(7-10-31)5-4-8-30(3)15-25/h11-14H,4-10,15H2,1-3H3
InChIKeyDMTSRTNFLHRPHO-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.61
Rot. Bonds2

About 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-1,3-benzoxazole

6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-1,3-benzoxazole (PubChem CID 170593516) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-1,3-benzoxazole
PubChem CID170593516
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Name6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-1,3-benzoxazole
SMILESCc1cn2nc(-c3cc(F)c4nc(N5CCC6(CCCN(C)C6)CC5)oc4c3)cc(C)c2n1
InChIInChI=1S/C25H29FN6O/c1-16-11-20(29-32-14-17(2)27-23(16)32)18-12-19(26)22-21(13-18)33-24(28-22)31-9-6-25(7-10-31)5-4-8-30(3)15-25/h11-14H,4-10,15H2,1-3H3
InChIKeyDMTSRTNFLHRPHO-UHFFFAOYSA-N
XLogP4.61
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-1,3-benzoxazole?
The IUPAC name of 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-1,3-benzoxazole (CID 170593516) is 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-1,3-benzoxazole?
The canonical SMILES for 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-1,3-benzoxazole is Cc1cn2nc(-c3cc(F)c4nc(N5CCC6(CCCN(C)C6)CC5)oc4c3)cc(C)c2n1.
What is the InChIKey of 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-1,3-benzoxazole?
The InChIKey is DMTSRTNFLHRPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-16-11-20(29-32-14-17(2)27-23(16)32)18-12-19(26)22-21(13-18)33-24(28-22)31-9-6-25(7-10-31)5-4-8-30(3)15-25/h11-14H,4-10,15H2,1-3H3.
What are the key properties of 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-1,3-benzoxazole?
6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-1,3-benzoxazole has a molecular weight of 448.55 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-1,3-benzoxazole is sourced from PubChem (CID 170593516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).