3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3,5-dichlorophenyl)cyclopropyl]methanone

C17H20Cl2N2O — CID 119635392

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3,5-dichlorophenyl)cyclopropyl]methanone
SMILESO=C(C1CC1c1cc(Cl)cc(Cl)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H20Cl2N2O/c18-11-5-10(6-12(19)7-11)15-8-16(15)17(22)21-4-3-13-1-2-14(9-21)20-13/h5-7,13-16,20H,1-4,8-9H2
InChIKeyKUXATWKRZCDESI-UHFFFAOYSA-N
MW339.27 g/mol
LogP3.45
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3,5-dichlorophenyl)cyclopropyl]methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3,5-dichlorophenyl)cyclopropyl]methanone (PubChem CID 119635392) has the molecular formula C17H20Cl2N2O and a molecular weight of 339.27 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3,5-dichlorophenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3,5-dichlorophenyl)cyclopropyl]methanone
PubChem CID119635392
Molecular FormulaC17H20Cl2N2O
Molecular Weight339.27 g/mol
Exact Mass338.10
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3,5-dichlorophenyl)cyclopropyl]methanone
SMILESO=C(C1CC1c1cc(Cl)cc(Cl)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H20Cl2N2O/c18-11-5-10(6-12(19)7-11)15-8-16(15)17(22)21-4-3-13-1-2-14(9-21)20-13/h5-7,13-16,20H,1-4,8-9H2
InChIKeyKUXATWKRZCDESI-UHFFFAOYSA-N
XLogP3.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3,5-dichlorophenyl)cyclopropyl]methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3,5-dichlorophenyl)cyclopropyl]methanone (CID 119635392) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3,5-dichlorophenyl)cyclopropyl]methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3,5-dichlorophenyl)cyclopropyl]methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3,5-dichlorophenyl)cyclopropyl]methanone is O=C(C1CC1c1cc(Cl)cc(Cl)c1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3,5-dichlorophenyl)cyclopropyl]methanone?
The InChIKey is KUXATWKRZCDESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O/c18-11-5-10(6-12(19)7-11)15-8-16(15)17(22)21-4-3-13-1-2-14(9-21)20-13/h5-7,13-16,20H,1-4,8-9H2.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3,5-dichlorophenyl)cyclopropyl]methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3,5-dichlorophenyl)cyclopropyl]methanone has a molecular weight of 339.27 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3,5-dichlorophenyl)cyclopropyl]methanone is sourced from PubChem (CID 119635392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).