(3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine

C18H18FN3O3 — CID 154782566

IUPAC(3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine
SMILESFc1cc(-c2nc([C@H]3CN4CCCCC4CO3)no2)c2occc2c1
InChIInChI=1S/C18H18FN3O3/c19-12-7-11-4-6-23-16(11)14(8-12)18-20-17(21-25-18)15-9-22-5-2-1-3-13(22)10-24-15/h4,6-8,13,15H,1-3,5,9-10H2/t13?,15-/m1/s1
InChIKeyYBVDGHGUHXDVEK-AWKYBWMHSA-N
MW343.36 g/mol
LogP3.55
Rot. Bonds2

About (3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine

(3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine (PubChem CID 154782566) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is (3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine
PubChem CID154782566
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name(3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine
SMILESFc1cc(-c2nc([C@H]3CN4CCCCC4CO3)no2)c2occc2c1
InChIInChI=1S/C18H18FN3O3/c19-12-7-11-4-6-23-16(11)14(8-12)18-20-17(21-25-18)15-9-22-5-2-1-3-13(22)10-24-15/h4,6-8,13,15H,1-3,5,9-10H2/t13?,15-/m1/s1
InChIKeyYBVDGHGUHXDVEK-AWKYBWMHSA-N
XLogP3.55
TPSA64.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine with MolForge

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Related Compounds

(3R)-3-[5-(7-fluoro-1-benzofuran-4-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine
CID 167756663
1-[2-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]ethanone
CID 146141331
4-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 79077237
1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 79078369
2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 79094044
3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 79078062
3-[5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 104915036
3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79086051
1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 79077164
3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 79094202
3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539926
1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 79077064

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine?
The IUPAC name of (3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine (CID 154782566) is (3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine.
What is the SMILES notation for (3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine?
The canonical SMILES for (3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine is Fc1cc(-c2nc([C@H]3CN4CCCCC4CO3)no2)c2occc2c1.
What is the InChIKey of (3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine?
The InChIKey is YBVDGHGUHXDVEK-AWKYBWMHSA-N. The full InChI is InChI=1S/C18H18FN3O3/c19-12-7-11-4-6-23-16(11)14(8-12)18-20-17(21-25-18)15-9-22-5-2-1-3-13(22)10-24-15/h4,6-8,13,15H,1-3,5,9-10H2/t13?,15-/m1/s1.
What are the key properties of (3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine?
(3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine has a molecular weight of 343.36 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine is sourced from PubChem (CID 154782566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).