5-(4-chlorophenyl)-N-propan-2-yl-1,3,4-oxadiazol-2-amine;7-fluoro-5-azaspiro[2.4]heptane-5-carbaldehyde

C18H22ClFN4O2 — CID 178127715

IUPAC5-(4-chlorophenyl)-N-propan-2-yl-1,3,4-oxadiazol-2-amine;7-fluoro-5-azaspiro[2.4]heptane-5-carbaldehyde
SMILESCC(C)Nc1nnc(-c2ccc(Cl)cc2)o1.O=CN1CC(F)C2(CC2)C1
InChIInChI=1S/C11H12ClN3O.C7H10FNO/c1-7(2)13-11-15-14-10(16-11)8-3-5-9(12)6-4-8;8-6-3-9(5-10)4-7(6)1-2-7/h3-7H,1-2H3,(H,13,15);5-6H,1-4H2
InChIKeyRDBFMXIHCBQEEK-UHFFFAOYSA-N
MW380.85 g/mol
LogP3.79
Rot. Bonds4

About 5-(4-chlorophenyl)-N-propan-2-yl-1,3,4-oxadiazol-2-amine;7-fluoro-5-azaspiro[2.4]heptane-5-carbaldehyde

5-(4-chlorophenyl)-N-propan-2-yl-1,3,4-oxadiazol-2-amine;7-fluoro-5-azaspiro[2.4]heptane-5-carbaldehyde (PubChem CID 178127715) has the molecular formula C18H22ClFN4O2 and a molecular weight of 380.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-propan-2-yl-1,3,4-oxadiazol-2-amine;7-fluoro-5-azaspiro[2.4]heptane-5-carbaldehyde.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-propan-2-yl-1,3,4-oxadiazol-2-amine;7-fluoro-5-azaspiro[2.4]heptane-5-carbaldehyde
PubChem CID178127715
Molecular FormulaC18H22ClFN4O2
Molecular Weight380.85 g/mol
Exact Mass380.14
IUPAC Name5-(4-chlorophenyl)-N-propan-2-yl-1,3,4-oxadiazol-2-amine;7-fluoro-5-azaspiro[2.4]heptane-5-carbaldehyde
SMILESCC(C)Nc1nnc(-c2ccc(Cl)cc2)o1.O=CN1CC(F)C2(CC2)C1
InChIInChI=1S/C11H12ClN3O.C7H10FNO/c1-7(2)13-11-15-14-10(16-11)8-3-5-9(12)6-4-8;8-6-3-9(5-10)4-7(6)1-2-7/h3-7H,1-2H3,(H,13,15);5-6H,1-4H2
InChIKeyRDBFMXIHCBQEEK-UHFFFAOYSA-N
XLogP3.79
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-propan-2-yl-1,3,4-oxadiazol-2-amine;7-fluoro-5-azaspiro[2.4]heptane-5-carbaldehyde?
The IUPAC name of 5-(4-chlorophenyl)-N-propan-2-yl-1,3,4-oxadiazol-2-amine;7-fluoro-5-azaspiro[2.4]heptane-5-carbaldehyde (CID 178127715) is 5-(4-chlorophenyl)-N-propan-2-yl-1,3,4-oxadiazol-2-amine;7-fluoro-5-azaspiro[2.4]heptane-5-carbaldehyde.
What is the SMILES notation for 5-(4-chlorophenyl)-N-propan-2-yl-1,3,4-oxadiazol-2-amine;7-fluoro-5-azaspiro[2.4]heptane-5-carbaldehyde?
The canonical SMILES for 5-(4-chlorophenyl)-N-propan-2-yl-1,3,4-oxadiazol-2-amine;7-fluoro-5-azaspiro[2.4]heptane-5-carbaldehyde is CC(C)Nc1nnc(-c2ccc(Cl)cc2)o1.O=CN1CC(F)C2(CC2)C1.
What is the InChIKey of 5-(4-chlorophenyl)-N-propan-2-yl-1,3,4-oxadiazol-2-amine;7-fluoro-5-azaspiro[2.4]heptane-5-carbaldehyde?
The InChIKey is RDBFMXIHCBQEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O.C7H10FNO/c1-7(2)13-11-15-14-10(16-11)8-3-5-9(12)6-4-8;8-6-3-9(5-10)4-7(6)1-2-7/h3-7H,1-2H3,(H,13,15);5-6H,1-4H2.
What are the key properties of 5-(4-chlorophenyl)-N-propan-2-yl-1,3,4-oxadiazol-2-amine;7-fluoro-5-azaspiro[2.4]heptane-5-carbaldehyde?
5-(4-chlorophenyl)-N-propan-2-yl-1,3,4-oxadiazol-2-amine;7-fluoro-5-azaspiro[2.4]heptane-5-carbaldehyde has a molecular weight of 380.85 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-propan-2-yl-1,3,4-oxadiazol-2-amine;7-fluoro-5-azaspiro[2.4]heptane-5-carbaldehyde is sourced from PubChem (CID 178127715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).