[(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid

C16H20BClFN3O2 — CID 174090810

IUPAC[(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESCB(O)N1C2CCC[C@@H]1C[C@@H](C1=CCOc3cc(Cl)nnc31)[C@H]2F
InChIInChI=1S/C16H20BClFN3O2/c1-17(23)22-9-3-2-4-12(22)15(19)11(7-9)10-5-6-24-13-8-14(18)20-21-16(10)13/h5,8-9,11-12,15,23H,2-4,6-7H2,1H3/t9-,11+,12?,15-/m1/s1
InChIKeyCAQPYOIVKYZLIZ-WABSSEDKSA-N
MW351.62 g/mol
LogP2.60
Rot. Bonds2

About [(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid

[(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (PubChem CID 174090810) has the molecular formula C16H20BClFN3O2 and a molecular weight of 351.62 g/mol. Its IUPAC name is [(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
PubChem CID174090810
Molecular FormulaC16H20BClFN3O2
Molecular Weight351.62 g/mol
Exact Mass351.13
IUPAC Name[(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESCB(O)N1C2CCC[C@@H]1C[C@@H](C1=CCOc3cc(Cl)nnc31)[C@H]2F
InChIInChI=1S/C16H20BClFN3O2/c1-17(23)22-9-3-2-4-12(22)15(19)11(7-9)10-5-6-24-13-8-14(18)20-21-16(10)13/h5,8-9,11-12,15,23H,2-4,6-7H2,1H3/t9-,11+,12?,15-/m1/s1
InChIKeyCAQPYOIVKYZLIZ-WABSSEDKSA-N
XLogP2.60
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.62
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid with MolForge

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Related Compounds

[(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 167368971
[(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 174090789
[(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
(1R,5S)-6-(6-chloro-3-pyridinyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 10728546
6-chloro-4-(2,3-dihydrofuran-5-yl)pyridazin-3-amine
CID 122508037
(3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone
CID 114086775
[2-(2-fluorocyclopropyl)pyrazol-3-yl]boronic acid
CID 117058575
2-[(3,6-dichloropyridazin-4-yl)-methylamino]cyclohexan-1-ol
CID 102633855
2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane
CID 11601009
1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxamide
CID 113378308
6-chloro-4-[2-(trifluoromethyl)cyclopropyl]pyridazin-3-amine
CID 172746200
(E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
CID 157107561

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The IUPAC name of [(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (CID 174090810) is [(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.
What is the SMILES notation for [(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The canonical SMILES for [(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is CB(O)N1C2CCC[C@@H]1C[C@@H](C1=CCOc3cc(Cl)nnc31)[C@H]2F.
What is the InChIKey of [(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The InChIKey is CAQPYOIVKYZLIZ-WABSSEDKSA-N. The full InChI is InChI=1S/C16H20BClFN3O2/c1-17(23)22-9-3-2-4-12(22)15(19)11(7-9)10-5-6-24-13-8-14(18)20-21-16(10)13/h5,8-9,11-12,15,23H,2-4,6-7H2,1H3/t9-,11+,12?,15-/m1/s1.
What are the key properties of [(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
[(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid has a molecular weight of 351.62 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is sourced from PubChem (CID 174090810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).