[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C21H21ClN6O2 — CID 125128968

About [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 125128968) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
• PubChem CID: 125128968
• Molecular Formula: C21H21ClN6O2
• Molecular Weight: 424.89 g/mol
• Exact Mass: 424.14
• IUPAC Name: [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
• SMILES: O=C(c1nnn2c1CO[C@H](c1ccc(Cl)cc1)C2)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C21H21ClN6O2/c22-16-6-4-15(5-7-16)18-13-28-17(14-30-18)20(24-25-28)21(29)27-11-9-26(10-12-27)19-3-1-2-8-23-19/h1-8,18H,9-14H2/t18-/m0/s1
• InChIKey: YICDYORZKONHID-SFHVURJKSA-N
• XLogP: 2.56
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.89
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

The IUPAC name of [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 125128968) is [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

What is the SMILES notation for [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

The canonical SMILES for [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(c1nnn2c1CO[C@H](c1ccc(Cl)cc1)C2)N1CCN(c2ccccn2)CC1.

What is the InChIKey of [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

The InChIKey is YICDYORZKONHID-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c22-16-6-4-15(5-7-16)18-13-28-17(14-30-18)20(24-25-28)21(29)27-11-9-26(10-12-27)19-3-1-2-8-23-19/h1-8,18H,9-14H2/t18-/m0/s1.

What are the key properties of [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 424.89 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 125128968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).