tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

C24H29ClFN3O5 — CID 155047694

IUPACtert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCOc1cc(Cl)ccc1-c1ccc(OC2CC3CCC(C2F)N3C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C24H29ClFN3O5/c1-24(2,3)34-23(30)29-15-6-9-18(29)22(26)20(12-15)33-21-10-8-17(27-28-21)16-7-5-14(25)11-19(16)32-13-31-4/h5,7-8,10-11,15,18,20,22H,6,9,12-13H2,1-4H3
InChIKeyJHXHPUQKMWGCAI-UHFFFAOYSA-N
MW493.96 g/mol
LogP5.04
Rot. Bonds6

About tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 155047694) has the molecular formula C24H29ClFN3O5 and a molecular weight of 493.96 g/mol. Its IUPAC name is tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID155047694
Molecular FormulaC24H29ClFN3O5
Molecular Weight493.96 g/mol
Exact Mass493.18
IUPAC Nametert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCOc1cc(Cl)ccc1-c1ccc(OC2CC3CCC(C2F)N3C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C24H29ClFN3O5/c1-24(2,3)34-23(30)29-15-6-9-18(29)22(26)20(12-15)33-21-10-8-17(27-28-21)16-7-5-14(25)11-19(16)32-13-31-4/h5,7-8,10-11,15,18,20,22H,6,9,12-13H2,1-4H3
InChIKeyJHXHPUQKMWGCAI-UHFFFAOYSA-N
XLogP5.04
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 162372676
tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676930
tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 166580489
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 162372737
(1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155047295
[(2R,3S)-2-fluoro-3-[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
CID 167360740
tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 175703244
tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154677133
tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 155041732
tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 176661875
tert-butyl (1S,2S,3S,5S)-3-[[6-[4-(difluoromethyl)-2-methoxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155046988
tert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167368788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 155047694) is tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(Cl)ccc1-c1ccc(OC2CC3CCC(C2F)N3C(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JHXHPUQKMWGCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O5/c1-24(2,3)34-23(30)29-15-6-9-18(29)22(26)20(12-15)33-21-10-8-17(27-28-21)16-7-5-14(25)11-19(16)32-13-31-4/h5,7-8,10-11,15,18,20,22H,6,9,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 493.96 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 155047694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).