(1R,3Z,6S,8aR)-6-(4-chlorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one

C26H26ClN3O3 — CID 59317665

About (1R,3Z,6S,8aR)-6-(4-chlorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one

(1R,3Z,6S,8aR)-6-(4-chlorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one (PubChem CID 59317665) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is (1R,3Z,6S,8aR)-6-(4-chlorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one.

Molecular Properties

• Compound Name: (1R,3Z,6S,8aR)-6-(4-chlorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
• PubChem CID: 59317665
• Molecular Formula: C26H26ClN3O3
• Molecular Weight: 463.97 g/mol
• Exact Mass: 463.17
• IUPAC Name: (1R,3Z,6S,8aR)-6-(4-chlorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
• SMILES: COc1cc(/C=C2\O[C@H](C)[C@H]3CC[C@@H](c4ccc(Cl)cc4)N3C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H26ClN3O3/c1-16-14-29(15-28-16)23-9-4-18(12-24(23)32-3)13-25-26(31)30-21(17(2)33-25)10-11-22(30)19-5-7-20(27)8-6-19/h4-9,12-15,17,21-22H,10-11H2,1-3H3/b25-13-/t17-,21-,22+/m1/s1
• InChIKey: FVIFZJCAQAJTLJ-HBGQUDHQSA-N
• XLogP: 5.33
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.97
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3Z,6S,8aR)-6-(4-chlorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?

The IUPAC name of (1R,3Z,6S,8aR)-6-(4-chlorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one (CID 59317665) is (1R,3Z,6S,8aR)-6-(4-chlorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one.

What is the SMILES notation for (1R,3Z,6S,8aR)-6-(4-chlorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?

The canonical SMILES for (1R,3Z,6S,8aR)-6-(4-chlorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one is COc1cc(/C=C2\O[C@H](C)[C@H]3CC[C@@H](c4ccc(Cl)cc4)N3C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (1R,3Z,6S,8aR)-6-(4-chlorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?

The InChIKey is FVIFZJCAQAJTLJ-HBGQUDHQSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-16-14-29(15-28-16)23-9-4-18(12-24(23)32-3)13-25-26(31)30-21(17(2)33-25)10-11-22(30)19-5-7-20(27)8-6-19/h4-9,12-15,17,21-22H,10-11H2,1-3H3/b25-13-/t17-,21-,22+/m1/s1.

What are the key properties of (1R,3Z,6S,8aR)-6-(4-chlorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?

(1R,3Z,6S,8aR)-6-(4-chlorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one has a molecular weight of 463.97 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3Z,6S,8aR)-6-(4-chlorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 59317665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).