3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride

C17H21Cl2FN4O — CID 119635614

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cncn1-c1ccc(F)cc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H19FN4O.2ClH/c18-12-1-5-15(6-2-12)22-11-19-9-16(22)17(23)21-8-7-13-3-4-14(10-21)20-13;;/h1-2,5-6,9,11,13-14,20H,3-4,7-8,10H2;2*1H
InChIKeyOATSTAHCQKBOAW-UHFFFAOYSA-N
MW387.29 g/mol
LogP2.82
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride (PubChem CID 119635614) has the molecular formula C17H21Cl2FN4O and a molecular weight of 387.29 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride
PubChem CID119635614
Molecular FormulaC17H21Cl2FN4O
Molecular Weight387.29 g/mol
Exact Mass386.11
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cncn1-c1ccc(F)cc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H19FN4O.2ClH/c18-12-1-5-15(6-2-12)22-11-19-9-16(22)17(23)21-8-7-13-3-4-14(10-21)20-13;;/h1-2,5-6,9,11,13-14,20H,3-4,7-8,10H2;2*1H
InChIKeyOATSTAHCQKBOAW-UHFFFAOYSA-N
XLogP2.82
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride (CID 119635614) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1cncn1-c1ccc(F)cc1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride?
The InChIKey is OATSTAHCQKBOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O.2ClH/c18-12-1-5-15(6-2-12)22-11-19-9-16(22)17(23)21-8-7-13-3-4-14(10-21)20-13;;/h1-2,5-6,9,11,13-14,20H,3-4,7-8,10H2;2*1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride has a molecular weight of 387.29 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 119635614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).