[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[3-fluoro-5-(5-propylpyrimidin-2-yl)phenyl]methanone;hydrochloride

C21H26ClFN4O — CID 171712622

IUPAC[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[3-fluoro-5-(5-propylpyrimidin-2-yl)phenyl]methanone;hydrochloride
SMILESCCCc1cnc(-c2cc(F)cc(C(=O)N3C[C@@H]4CC[C@H]3CNC4)c2)nc1.Cl
InChIInChI=1S/C21H25FN4O.ClH/c1-2-3-14-10-24-20(25-11-14)16-6-17(8-18(22)7-16)21(27)26-13-15-4-5-19(26)12-23-9-15;/h6-8,10-11,15,19,23H,2-5,9,12-13H2,1H3;1H/t15-,19+;/m1./s1
InChIKeyULWGTMFEGTZTJN-WSCVZUBPSA-N
MW404.92 g/mol
LogP3.48
Rot. Bonds4

About [(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[3-fluoro-5-(5-propylpyrimidin-2-yl)phenyl]methanone;hydrochloride

[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[3-fluoro-5-(5-propylpyrimidin-2-yl)phenyl]methanone;hydrochloride (PubChem CID 171712622) has the molecular formula C21H26ClFN4O and a molecular weight of 404.92 g/mol. Its IUPAC name is [(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[3-fluoro-5-(5-propylpyrimidin-2-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[3-fluoro-5-(5-propylpyrimidin-2-yl)phenyl]methanone;hydrochloride
PubChem CID171712622
Molecular FormulaC21H26ClFN4O
Molecular Weight404.92 g/mol
Exact Mass404.18
IUPAC Name[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[3-fluoro-5-(5-propylpyrimidin-2-yl)phenyl]methanone;hydrochloride
SMILESCCCc1cnc(-c2cc(F)cc(C(=O)N3C[C@@H]4CC[C@H]3CNC4)c2)nc1.Cl
InChIInChI=1S/C21H25FN4O.ClH/c1-2-3-14-10-24-20(25-11-14)16-6-17(8-18(22)7-16)21(27)26-13-15-4-5-19(26)12-23-9-15;/h6-8,10-11,15,19,23H,2-5,9,12-13H2,1H3;1H/t15-,19+;/m1./s1
InChIKeyULWGTMFEGTZTJN-WSCVZUBPSA-N
XLogP3.48
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[3-fluoro-5-(5-propylpyrimidin-2-yl)phenyl]methanone;hydrochloride?
The IUPAC name of [(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[3-fluoro-5-(5-propylpyrimidin-2-yl)phenyl]methanone;hydrochloride (CID 171712622) is [(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[3-fluoro-5-(5-propylpyrimidin-2-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[3-fluoro-5-(5-propylpyrimidin-2-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for [(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[3-fluoro-5-(5-propylpyrimidin-2-yl)phenyl]methanone;hydrochloride is CCCc1cnc(-c2cc(F)cc(C(=O)N3C[C@@H]4CC[C@H]3CNC4)c2)nc1.Cl.
What is the InChIKey of [(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[3-fluoro-5-(5-propylpyrimidin-2-yl)phenyl]methanone;hydrochloride?
The InChIKey is ULWGTMFEGTZTJN-WSCVZUBPSA-N. The full InChI is InChI=1S/C21H25FN4O.ClH/c1-2-3-14-10-24-20(25-11-14)16-6-17(8-18(22)7-16)21(27)26-13-15-4-5-19(26)12-23-9-15;/h6-8,10-11,15,19,23H,2-5,9,12-13H2,1H3;1H/t15-,19+;/m1./s1.
What are the key properties of [(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[3-fluoro-5-(5-propylpyrimidin-2-yl)phenyl]methanone;hydrochloride?
[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[3-fluoro-5-(5-propylpyrimidin-2-yl)phenyl]methanone;hydrochloride has a molecular weight of 404.92 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[3-fluoro-5-(5-propylpyrimidin-2-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 171712622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).