(1S,4S)-2-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptane

C15H16N4 — CID 15462088

IUPAC(1S,4S)-2-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESc1ccc(-c2ccc(N3C[C@@H]4C[C@H]3CN4)nn2)cc1
InChIInChI=1S/C15H16N4/c1-2-4-11(5-3-1)14-6-7-15(18-17-14)19-10-12-8-13(19)9-16-12/h1-7,12-13,16H,8-10H2/t12-,13-/m0/s1
InChIKeyUNNFMHIMJIHAMM-STQMWFEESA-N
MW252.32 g/mol
LogP1.69
Rot. Bonds2

About (1S,4S)-2-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 15462088) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is (1S,4S)-2-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID15462088
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name(1S,4S)-2-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESc1ccc(-c2ccc(N3C[C@@H]4C[C@H]3CN4)nn2)cc1
InChIInChI=1S/C15H16N4/c1-2-4-11(5-3-1)14-6-7-15(18-17-14)19-10-12-8-13(19)9-16-12/h1-7,12-13,16H,8-10H2/t12-,13-/m0/s1
InChIKeyUNNFMHIMJIHAMM-STQMWFEESA-N
XLogP1.69
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptane (CID 15462088) is (1S,4S)-2-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptane is c1ccc(-c2ccc(N3C[C@@H]4C[C@H]3CN4)nn2)cc1.
What is the InChIKey of (1S,4S)-2-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is UNNFMHIMJIHAMM-STQMWFEESA-N. The full InChI is InChI=1S/C15H16N4/c1-2-4-11(5-3-1)14-6-7-15(18-17-14)19-10-12-8-13(19)9-16-12/h1-7,12-13,16H,8-10H2/t12-,13-/m0/s1.
What are the key properties of (1S,4S)-2-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 252.32 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 15462088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).