2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole

C17H18Cl2N2O — CID 70970351

IUPAC2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole
SMILESCc1coc(CC23CNCCC2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIInChI=1S/C17H18Cl2N2O/c1-11-8-22-15(21-11)7-16-9-17(16,4-5-20-10-16)12-2-3-13(18)14(19)6-12/h2-3,6,8,20H,4-5,7,9-10H2,1H3
InChIKeyXAKHVFLBNVAXLY-UHFFFAOYSA-N
MW337.25 g/mol
LogP4.15
Rot. Bonds3

About 2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole

2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole (PubChem CID 70970351) has the molecular formula C17H18Cl2N2O and a molecular weight of 337.25 g/mol. Its IUPAC name is 2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole
PubChem CID70970351
Molecular FormulaC17H18Cl2N2O
Molecular Weight337.25 g/mol
Exact Mass336.08
IUPAC Name2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole
SMILESCc1coc(CC23CNCCC2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIInChI=1S/C17H18Cl2N2O/c1-11-8-22-15(21-11)7-16-9-17(16,4-5-20-10-16)12-2-3-13(18)14(19)6-12/h2-3,6,8,20H,4-5,7,9-10H2,1H3
InChIKeyXAKHVFLBNVAXLY-UHFFFAOYSA-N
XLogP4.15
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole?
The IUPAC name of 2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole (CID 70970351) is 2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole?
The canonical SMILES for 2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole is Cc1coc(CC23CNCCC2(c2ccc(Cl)c(Cl)c2)C3)n1.
What is the InChIKey of 2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole?
The InChIKey is XAKHVFLBNVAXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O/c1-11-8-22-15(21-11)7-16-9-17(16,4-5-20-10-16)12-2-3-13(18)14(19)6-12/h2-3,6,8,20H,4-5,7,9-10H2,1H3.
What are the key properties of 2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole?
2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole has a molecular weight of 337.25 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 70970351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).