tert-butyl 3-[7-fluoro-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C23H27FN6O3 — CID 164573012

IUPACtert-butyl 3-[7-fluoro-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cc(-c2cn3ncc(F)c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c3n2)ccn1
InChIInChI=1S/C23H27FN6O3/c1-23(2,3)33-22(31)30-15-5-6-16(30)12-28(11-15)20-17(24)10-26-29-13-18(27-21(20)29)14-7-8-25-19(9-14)32-4/h7-10,13,15-16H,5-6,11-12H2,1-4H3
InChIKeyHHAXIMRYQVTLSO-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl 3-[7-fluoro-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-fluoro-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 164573012) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is tert-butyl 3-[7-fluoro-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-fluoro-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID164573012
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Nametert-butyl 3-[7-fluoro-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cc(-c2cn3ncc(F)c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c3n2)ccn1
InChIInChI=1S/C23H27FN6O3/c1-23(2,3)33-22(31)30-15-5-6-16(30)12-28(11-15)20-17(24)10-26-29-13-18(27-21(20)29)14-7-8-25-19(9-14)32-4/h7-10,13,15-16H,5-6,11-12H2,1-4H3
InChIKeyHHAXIMRYQVTLSO-UHFFFAOYSA-N
XLogP3.53
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[7-fluoro-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate
CID 44610577
tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957607
tert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170000688
tert-butyl 3-(3-fluoro-4-formyl-5-hydroxyphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 137480736
tert-butyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960268
tert-butyl 3-pyridin-2-yl-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 71924163
tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164572920
tert-butyl 3-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172601531
tert-butyl (1S,5R)-3-[7-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,5-naphthyridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171552417
tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156777026
tert-butyl 3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177022191
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 139578277

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-fluoro-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[7-fluoro-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 164573012) is tert-butyl 3-[7-fluoro-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-fluoro-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[7-fluoro-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1cc(-c2cn3ncc(F)c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c3n2)ccn1.
What is the InChIKey of tert-butyl 3-[7-fluoro-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HHAXIMRYQVTLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-23(2,3)33-22(31)30-15-5-6-16(30)12-28(11-15)20-17(24)10-26-29-13-18(27-21(20)29)14-7-8-25-19(9-14)32-4/h7-10,13,15-16H,5-6,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-[7-fluoro-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[7-fluoro-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-fluoro-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 164573012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).