(6-methoxy-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

C26H26F3N3O4 — CID 71571707

About (6-methoxy-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

(6-methoxy-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (PubChem CID 71571707) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is (6-methoxy-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

Molecular Properties

• Compound Name: (6-methoxy-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
• PubChem CID: 71571707
• Molecular Formula: C26H26F3N3O4
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.19
• IUPAC Name: (6-methoxy-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
• SMILES: COc1nc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)ccc1OC(C)C
• InChI: InChI=1S/C26H26F3N3O4/c1-16(2)35-20-9-8-17(30-23(20)34-3)24(33)31-14-12-25(13-15-31)21-10-11-22(26(27,28)29)32(21)18-6-4-5-7-19(18)36-25/h4-11,16H,12-15H2,1-3H3
• InChIKey: YVFAAZPNESRSLD-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The IUPAC name of (6-methoxy-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (CID 71571707) is (6-methoxy-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

What is the SMILES notation for (6-methoxy-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The canonical SMILES for (6-methoxy-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is COc1nc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)ccc1OC(C)C.

What is the InChIKey of (6-methoxy-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The InChIKey is YVFAAZPNESRSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c1-16(2)35-20-9-8-17(30-23(20)34-3)24(33)31-14-12-25(13-15-31)21-10-11-22(26(27,28)29)32(21)18-6-4-5-7-19(18)36-25/h4-11,16H,12-15H2,1-3H3.

What are the key properties of (6-methoxy-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

(6-methoxy-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone has a molecular weight of 501.51 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6-methoxy-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is sourced from PubChem (CID 71571707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).