5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole

C14H13ClFN3O — CID 150029046

IUPAC5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole
SMILESFc1cccc(N2CC3C(C2)C3c2noc(CCl)n2)c1
InChIInChI=1S/C14H13ClFN3O/c15-5-12-17-14(18-20-12)13-10-6-19(7-11(10)13)9-3-1-2-8(16)4-9/h1-4,10-11,13H,5-7H2
InChIKeyDGWCQHIKMQHFHV-UHFFFAOYSA-N
MW293.73 g/mol
LogP2.80
Rot. Bonds3

About 5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole

5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole (PubChem CID 150029046) has the molecular formula C14H13ClFN3O and a molecular weight of 293.73 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole
PubChem CID150029046
Molecular FormulaC14H13ClFN3O
Molecular Weight293.73 g/mol
Exact Mass293.07
IUPAC Name5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole
SMILESFc1cccc(N2CC3C(C2)C3c2noc(CCl)n2)c1
InChIInChI=1S/C14H13ClFN3O/c15-5-12-17-14(18-20-12)13-10-6-19(7-11(10)13)9-3-1-2-8(16)4-9/h1-4,10-11,13H,5-7H2
InChIKeyDGWCQHIKMQHFHV-UHFFFAOYSA-N
XLogP2.80
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(chloromethyl)-3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole
CID 142421498
6-[[3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,6-naphthyridin-5-one
CID 149496879
5-(chloromethyl)-3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazole
CID 142422914
7-methyl-1-[[3-[(1S,5R)-3-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 142421718
7-methyl-1-[[3-[(1R,5S)-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 153061707
6-[[3-[(1S,5R)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one
CID 142422191
2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 157266960
3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile
CID 142421636
1-[[3-[(1R,5S)-3-(2-fluoro-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 153307020
1-[[3-[(5S)-3-(5-fluoro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142422465
1-[[3-[3-(5-chloro-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142421867
7-methyl-1-[[3-[3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 158759257

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole (CID 150029046) is 5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole is Fc1cccc(N2CC3C(C2)C3c2noc(CCl)n2)c1.
What is the InChIKey of 5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole?
The InChIKey is DGWCQHIKMQHFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O/c15-5-12-17-14(18-20-12)13-10-6-19(7-11(10)13)9-3-1-2-8(16)4-9/h1-4,10-11,13H,5-7H2.
What are the key properties of 5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole?
5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole has a molecular weight of 293.73 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 150029046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).