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

C21H18FN5O3 — CID 99754628

IUPAC(6S)-6-(4-ethoxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCCOc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccc(F)cc5)no4)c3CO2)cc1
InChIInChI=1S/C21H18FN5O3/c1-2-28-16-9-5-13(6-10-16)18-11-27-17(12-29-18)19(24-26-27)21-23-20(25-30-21)14-3-7-15(22)8-4-14/h3-10,18H,2,11-12H2,1H3/t18-/m1/s1
InChIKeyPGPHGWCDECLVPS-GOSISDBHSA-N
MW407.41 g/mol
LogP3.80
Rot. Bonds5

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

(6S)-6-(4-ethoxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 99754628) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is (6S)-6-(4-ethoxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name(6S)-6-(4-ethoxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID99754628
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name(6S)-6-(4-ethoxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCCOc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccc(F)cc5)no4)c3CO2)cc1
InChIInChI=1S/C21H18FN5O3/c1-2-28-16-9-5-13(6-10-16)18-11-27-17(12-29-18)19(24-26-27)21-23-20(25-30-21)14-3-7-15(22)8-4-14/h3-10,18H,2,11-12H2,1H3/t18-/m1/s1
InChIKeyPGPHGWCDECLVPS-GOSISDBHSA-N
XLogP3.80
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

6-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889397
(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
(6R)-3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751415
(6S)-3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751413
(6S)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99744749
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
(6R)-6-(4-fluorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99744009
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
(6R)-6-(4-fluorophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99744004
(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
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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-ethoxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of (6S)-6-(4-ethoxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 99754628) is (6S)-6-(4-ethoxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for (6S)-6-(4-ethoxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for (6S)-6-(4-ethoxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is CCOc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccc(F)cc5)no4)c3CO2)cc1.
What is the InChIKey of (6S)-6-(4-ethoxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is PGPHGWCDECLVPS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-2-28-16-9-5-13(6-10-16)18-11-27-17(12-29-18)19(24-26-27)21-23-20(25-30-21)14-3-7-15(22)8-4-14/h3-10,18H,2,11-12H2,1H3/t18-/m1/s1.
What are the key properties of (6S)-6-(4-ethoxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
(6S)-6-(4-ethoxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 407.41 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-ethoxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 99754628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).