(6S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(3-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

C20H16FN5O3 — CID 99744163

IUPAC(6S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(3-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1cccc([C@H]2Cn3nnc(-c4nc(-c5cccc(F)c5)no4)c3CO2)c1
InChIInChI=1S/C20H16FN5O3/c1-27-15-7-3-4-12(9-15)17-10-26-16(11-28-17)18(23-25-26)20-22-19(24-29-20)13-5-2-6-14(21)8-13/h2-9,17H,10-11H2,1H3/t17-/m1/s1
InChIKeyHPIMUOXRDQXSFX-QGZVFWFLSA-N
MW393.38 g/mol
LogP3.41
Rot. Bonds4

About (6S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(3-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

(6S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(3-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 99744163) has the molecular formula C20H16FN5O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is (6S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(3-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name(6S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(3-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID99744163
Molecular FormulaC20H16FN5O3
Molecular Weight393.38 g/mol
Exact Mass393.12
IUPAC Name(6S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(3-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1cccc([C@H]2Cn3nnc(-c4nc(-c5cccc(F)c5)no4)c3CO2)c1
InChIInChI=1S/C20H16FN5O3/c1-27-15-7-3-4-12(9-15)17-10-26-16(11-28-17)18(23-25-26)20-22-19(24-29-20)13-5-2-6-14(21)8-13/h2-9,17H,10-11H2,1H3/t17-/m1/s1
InChIKeyHPIMUOXRDQXSFX-QGZVFWFLSA-N
XLogP3.41
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3-methoxyphenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889419
(6S)-6-(3-methoxyphenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99744179
6-(4-chlorophenyl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91917154
(6R)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99743983
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889347
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889343
(6S)-6-(4-chlorophenyl)-3-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751643
6-(4-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889339
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889369
6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91917157
(6S)-6-(4-fluorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99743992
6-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889310

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(3-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of (6S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(3-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 99744163) is (6S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(3-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for (6S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(3-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for (6S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(3-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is COc1cccc([C@H]2Cn3nnc(-c4nc(-c5cccc(F)c5)no4)c3CO2)c1.
What is the InChIKey of (6S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(3-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is HPIMUOXRDQXSFX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H16FN5O3/c1-27-15-7-3-4-12(9-15)17-10-26-16(11-28-17)18(23-25-26)20-22-19(24-29-20)13-5-2-6-14(21)8-13/h2-9,17H,10-11H2,1H3/t17-/m1/s1.
What are the key properties of (6S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(3-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
(6S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(3-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 393.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(3-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 99744163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).