N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine

C23H18FN3O3 — CID 22433094

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
SMILESFc1ccc(C(NCc2ccc3c(c2)OCO3)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C23H18FN3O3/c24-18-9-7-16(8-10-18)21(23-27-26-22(30-23)17-4-2-1-3-5-17)25-13-15-6-11-19-20(12-15)29-14-28-19/h1-12,21,25H,13-14H2
InChIKeyAPAPITYGMLOIEJ-UHFFFAOYSA-N
MW403.41 g/mol
LogP4.48
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine (PubChem CID 22433094) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
PubChem CID22433094
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
SMILESFc1ccc(C(NCc2ccc3c(c2)OCO3)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C23H18FN3O3/c24-18-9-7-16(8-10-18)21(23-27-26-22(30-23)17-4-2-1-3-5-17)25-13-15-6-11-19-20(12-15)29-14-28-19/h1-12,21,25H,13-14H2
InChIKeyAPAPITYGMLOIEJ-UHFFFAOYSA-N
XLogP4.48
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine (CID 22433094) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine is Fc1ccc(C(NCc2ccc3c(c2)OCO3)c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine?
The InChIKey is APAPITYGMLOIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3/c24-18-9-7-16(8-10-18)21(23-27-26-22(30-23)17-4-2-1-3-5-17)25-13-15-6-11-19-20(12-15)29-14-28-19/h1-12,21,25H,13-14H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine has a molecular weight of 403.41 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine is sourced from PubChem (CID 22433094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).