(1S,5S,6R)-3-[3-(4-phenyloxan-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine

C20H25N3O2 — CID 154807395

IUPAC(1S,5S,6R)-3-[3-(4-phenyloxan-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine
SMILESN[C@@H]1C[C@@H]2CC(c3nc(C4(c5ccccc5)CCOCC4)no3)C[C@@H]21
InChIInChI=1S/C20H25N3O2/c21-17-12-13-10-14(11-16(13)17)18-22-19(23-25-18)20(6-8-24-9-7-20)15-4-2-1-3-5-15/h1-5,13-14,16-17H,6-12,21H2/t13-,14?,16-,17+/m0/s1
InChIKeyRBDDFUNIFNHFQQ-YTTRVJOFSA-N
MW339.44 g/mol
LogP3.01
Rot. Bonds3

About (1S,5S,6R)-3-[3-(4-phenyloxan-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine

(1S,5S,6R)-3-[3-(4-phenyloxan-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine (PubChem CID 154807395) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (1S,5S,6R)-3-[3-(4-phenyloxan-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name(1S,5S,6R)-3-[3-(4-phenyloxan-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine
PubChem CID154807395
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(1S,5S,6R)-3-[3-(4-phenyloxan-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine
SMILESN[C@@H]1C[C@@H]2CC(c3nc(C4(c5ccccc5)CCOCC4)no3)C[C@@H]21
InChIInChI=1S/C20H25N3O2/c21-17-12-13-10-14(11-16(13)17)18-22-19(23-25-18)20(6-8-24-9-7-20)15-4-2-1-3-5-15/h1-5,13-14,16-17H,6-12,21H2/t13-,14?,16-,17+/m0/s1
InChIKeyRBDDFUNIFNHFQQ-YTTRVJOFSA-N
XLogP3.01
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-3-[3-(4-phenyloxan-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine?
The IUPAC name of (1S,5S,6R)-3-[3-(4-phenyloxan-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine (CID 154807395) is (1S,5S,6R)-3-[3-(4-phenyloxan-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for (1S,5S,6R)-3-[3-(4-phenyloxan-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for (1S,5S,6R)-3-[3-(4-phenyloxan-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine is N[C@@H]1C[C@@H]2CC(c3nc(C4(c5ccccc5)CCOCC4)no3)C[C@@H]21.
What is the InChIKey of (1S,5S,6R)-3-[3-(4-phenyloxan-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine?
The InChIKey is RBDDFUNIFNHFQQ-YTTRVJOFSA-N. The full InChI is InChI=1S/C20H25N3O2/c21-17-12-13-10-14(11-16(13)17)18-22-19(23-25-18)20(6-8-24-9-7-20)15-4-2-1-3-5-15/h1-5,13-14,16-17H,6-12,21H2/t13-,14?,16-,17+/m0/s1.
What are the key properties of (1S,5S,6R)-3-[3-(4-phenyloxan-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine?
(1S,5S,6R)-3-[3-(4-phenyloxan-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine has a molecular weight of 339.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-3-[3-(4-phenyloxan-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 154807395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).