N-benzyl-5-(3-fluoroisoquinolin-6-yl)-1,3,4-oxadiazol-2-amine

C18H13FN4O — CID 72547516

IUPACN-benzyl-5-(3-fluoroisoquinolin-6-yl)-1,3,4-oxadiazol-2-amine
SMILESFc1cc2cc(-c3nnc(NCc4ccccc4)o3)ccc2cn1
InChIInChI=1S/C18H13FN4O/c19-16-9-15-8-13(6-7-14(15)11-20-16)17-22-23-18(24-17)21-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,23)
InChIKeyCXNLSCPNUHGFQJ-UHFFFAOYSA-N
MW320.33 g/mol
LogP4.04
Rot. Bonds4

About N-benzyl-5-(3-fluoroisoquinolin-6-yl)-1,3,4-oxadiazol-2-amine

N-benzyl-5-(3-fluoroisoquinolin-6-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 72547516) has the molecular formula C18H13FN4O and a molecular weight of 320.33 g/mol. Its IUPAC name is N-benzyl-5-(3-fluoroisoquinolin-6-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-5-(3-fluoroisoquinolin-6-yl)-1,3,4-oxadiazol-2-amine
PubChem CID72547516
Molecular FormulaC18H13FN4O
Molecular Weight320.33 g/mol
Exact Mass320.11
IUPAC NameN-benzyl-5-(3-fluoroisoquinolin-6-yl)-1,3,4-oxadiazol-2-amine
SMILESFc1cc2cc(-c3nnc(NCc4ccccc4)o3)ccc2cn1
InChIInChI=1S/C18H13FN4O/c19-16-9-15-8-13(6-7-14(15)11-20-16)17-22-23-18(24-17)21-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,23)
InChIKeyCXNLSCPNUHGFQJ-UHFFFAOYSA-N
XLogP4.04
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(3-fluoroisoquinolin-6-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-benzyl-5-(3-fluoroisoquinolin-6-yl)-1,3,4-oxadiazol-2-amine (CID 72547516) is N-benzyl-5-(3-fluoroisoquinolin-6-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-benzyl-5-(3-fluoroisoquinolin-6-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-benzyl-5-(3-fluoroisoquinolin-6-yl)-1,3,4-oxadiazol-2-amine is Fc1cc2cc(-c3nnc(NCc4ccccc4)o3)ccc2cn1.
What is the InChIKey of N-benzyl-5-(3-fluoroisoquinolin-6-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is CXNLSCPNUHGFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O/c19-16-9-15-8-13(6-7-14(15)11-20-16)17-22-23-18(24-17)21-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,23).
What are the key properties of N-benzyl-5-(3-fluoroisoquinolin-6-yl)-1,3,4-oxadiazol-2-amine?
N-benzyl-5-(3-fluoroisoquinolin-6-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 320.33 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(3-fluoroisoquinolin-6-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 72547516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).