6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-(4-methyl-2-oxo-1,3-oxazol-3-yl)-1,2-benzoxazole-7-carbonitrile

C19H18N4O5 — CID 175274625

About 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-(4-methyl-2-oxo-1,3-oxazol-3-yl)-1,2-benzoxazole-7-carbonitrile

6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-(4-methyl-2-oxo-1,3-oxazol-3-yl)-1,2-benzoxazole-7-carbonitrile (PubChem CID 175274625) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-(4-methyl-2-oxo-1,3-oxazol-3-yl)-1,2-benzoxazole-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-(4-methyl-2-oxo-1,3-oxazol-3-yl)-1,2-benzoxazole-7-carbonitrile
• PubChem CID: 175274625
• Molecular Formula: C19H18N4O5
• Molecular Weight: 382.38 g/mol
• Exact Mass: 382.13
• IUPAC Name: 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-(4-methyl-2-oxo-1,3-oxazol-3-yl)-1,2-benzoxazole-7-carbonitrile
• SMILES: Cc1coc(=O)n1-c1noc2c(C#N)c(N3C[C@@H](C)O[C@H](C)C3)c(C=O)cc12
• InChI: InChI=1S/C19H18N4O5/c1-10-9-26-19(25)23(10)18-14-4-13(8-24)16(15(5-20)17(14)28-21-18)22-6-11(2)27-12(3)7-22/h4,8-9,11-12H,6-7H2,1-3H3/t11-,12-/m1/s1
• InChIKey: OZMRDBFPLHSZHP-VXGBXAGGSA-N
• XLogP: 2.18
• TPSA: 114.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.38
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-(4-methyl-2-oxo-1,3-oxazol-3-yl)-1,2-benzoxazole-7-carbonitrile?

The IUPAC name of 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-(4-methyl-2-oxo-1,3-oxazol-3-yl)-1,2-benzoxazole-7-carbonitrile (CID 175274625) is 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-(4-methyl-2-oxo-1,3-oxazol-3-yl)-1,2-benzoxazole-7-carbonitrile.

What is the SMILES notation for 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-(4-methyl-2-oxo-1,3-oxazol-3-yl)-1,2-benzoxazole-7-carbonitrile?

The canonical SMILES for 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-(4-methyl-2-oxo-1,3-oxazol-3-yl)-1,2-benzoxazole-7-carbonitrile is Cc1coc(=O)n1-c1noc2c(C#N)c(N3C[C@@H](C)O[C@H](C)C3)c(C=O)cc12.

What is the InChIKey of 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-(4-methyl-2-oxo-1,3-oxazol-3-yl)-1,2-benzoxazole-7-carbonitrile?

The InChIKey is OZMRDBFPLHSZHP-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-10-9-26-19(25)23(10)18-14-4-13(8-24)16(15(5-20)17(14)28-21-18)22-6-11(2)27-12(3)7-22/h4,8-9,11-12H,6-7H2,1-3H3/t11-,12-/m1/s1.

What are the key properties of 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-(4-methyl-2-oxo-1,3-oxazol-3-yl)-1,2-benzoxazole-7-carbonitrile?

6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-(4-methyl-2-oxo-1,3-oxazol-3-yl)-1,2-benzoxazole-7-carbonitrile has a molecular weight of 382.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-(4-methyl-2-oxo-1,3-oxazol-3-yl)-1,2-benzoxazole-7-carbonitrile is sourced from PubChem (CID 175274625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).