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

C23H22N4O4 — CID 125126998

IUPAC(6S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCCOc1ccccc1-c1noc(-c2cc3n(n2)C[C@H](c2ccc(OC)cc2)OC3)n1
InChIInChI=1S/C23H22N4O4/c1-3-29-20-7-5-4-6-18(20)22-24-23(31-26-22)19-12-16-14-30-21(13-27(16)25-19)15-8-10-17(28-2)11-9-15/h4-12,21H,3,13-14H2,1-2H3/t21-/m1/s1
InChIKeyKDUDFJRBFPKZHJ-OAQYLSRUSA-N
MW418.45 g/mol
LogP4.28
Rot. Bonds6

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

(6S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (PubChem CID 125126998) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (6S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name(6S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
PubChem CID125126998
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(6S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCCOc1ccccc1-c1noc(-c2cc3n(n2)C[C@H](c2ccc(OC)cc2)OC3)n1
InChIInChI=1S/C23H22N4O4/c1-3-29-20-7-5-4-6-18(20)22-24-23(31-26-22)19-12-16-14-30-21(13-27(16)25-19)15-8-10-17(28-2)11-9-15/h4-12,21H,3,13-14H2,1-2H3/t21-/m1/s1
InChIKeyKDUDFJRBFPKZHJ-OAQYLSRUSA-N
XLogP4.28
TPSA84.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 91890001
(6R)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125128784
(6S)-6-(4-ethoxyphenyl)-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125128963
(6S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125126174
(6S)-6-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125127817
(6S)-6-(4-ethoxyphenyl)-2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125127016
6-(4-methoxyphenyl)-2-(3-propyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 91890022
(6R)-6-(4-ethoxyphenyl)-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125128208
(6S)-6-(4-ethoxyphenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125128237
2-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 91889892
(6R)-6-(4-chlorophenyl)-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125127761
6-(4-ethoxyphenyl)-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 91890040

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of (6S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (CID 125126998) is (6S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for (6S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for (6S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is CCOc1ccccc1-c1noc(-c2cc3n(n2)C[C@H](c2ccc(OC)cc2)OC3)n1.
What is the InChIKey of (6S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The InChIKey is KDUDFJRBFPKZHJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-3-29-20-7-5-4-6-18(20)22-24-23(31-26-22)19-12-16-14-30-21(13-27(16)25-19)15-8-10-17(28-2)11-9-15/h4-12,21H,3,13-14H2,1-2H3/t21-/m1/s1.
What are the key properties of (6S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
(6S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine has a molecular weight of 418.45 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 125126998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).