(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

C22H20N4O4 — CID 125127817

About (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

(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 (PubChem CID 125127817) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 125127817
• Molecular Formula: C22H20N4O4
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.15
• IUPAC Name: (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
• SMILES: COc1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(OC)cc3)OC4)n2)cc1
• InChI: InChI=1S/C22H20N4O4/c1-27-17-7-3-14(4-8-17)20-12-26-16(13-29-20)11-19(24-26)22-23-21(25-30-22)15-5-9-18(28-2)10-6-15/h3-11,20H,12-13H2,1-2H3/t20-/m1/s1
• InChIKey: PSLLPEOAZZGVSQ-HXUWFJFHSA-N
• XLogP: 3.89
• TPSA: 84.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(OC)cc3)OC4)n2)cc1.

What is the InChIKey of (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?

The InChIKey is PSLLPEOAZZGVSQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-27-17-7-3-14(4-8-17)20-12-26-16(13-29-20)11-19(24-26)22-23-21(25-30-22)15-5-9-18(28-2)10-6-15/h3-11,20H,12-13H2,1-2H3/t20-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 404.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 125127817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).