[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxypyridazin-3-yl)methanone

C12H15N3O2 — CID 98355940

IUPAC[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxypyridazin-3-yl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H]3CC[C@H]2C3)nn1
InChIInChI=1S/C12H15N3O2/c1-17-11-5-4-10(13-14-11)12(16)15-7-8-2-3-9(15)6-8/h4-5,8-9H,2-3,6-7H2,1H3/t8-,9-/m0/s1
InChIKeyNKGSJGRRBZBDTE-IUCAKERBSA-N
MW233.27 g/mol
LogP1.11
Rot. Bonds2

About [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxypyridazin-3-yl)methanone

[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxypyridazin-3-yl)methanone (PubChem CID 98355940) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxypyridazin-3-yl)methanone.

Molecular Properties

Compound Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxypyridazin-3-yl)methanone
PubChem CID98355940
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxypyridazin-3-yl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H]3CC[C@H]2C3)nn1
InChIInChI=1S/C12H15N3O2/c1-17-11-5-4-10(13-14-11)12(16)15-7-8-2-3-9(15)6-8/h4-5,8-9H,2-3,6-7H2,1H3/t8-,9-/m0/s1
InChIKeyNKGSJGRRBZBDTE-IUCAKERBSA-N
XLogP1.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxypyridazin-3-yl)methanone?
The IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxypyridazin-3-yl)methanone (CID 98355940) is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxypyridazin-3-yl)methanone.
What is the SMILES notation for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxypyridazin-3-yl)methanone?
The canonical SMILES for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxypyridazin-3-yl)methanone is COc1ccc(C(=O)N2C[C@H]3CC[C@H]2C3)nn1.
What is the InChIKey of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxypyridazin-3-yl)methanone?
The InChIKey is NKGSJGRRBZBDTE-IUCAKERBSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-17-11-5-4-10(13-14-11)12(16)15-7-8-2-3-9(15)6-8/h4-5,8-9H,2-3,6-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxypyridazin-3-yl)methanone?
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxypyridazin-3-yl)methanone has a molecular weight of 233.27 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxypyridazin-3-yl)methanone is sourced from PubChem (CID 98355940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).