AUOIWPKDHFBGNL-UHFFFAOYSA-N

C₂₉H₂₃F₅N₆O₄ — CID 146262259

About AUOIWPKDHFBGNL-UHFFFAOYSA-N

AUOIWPKDHFBGNL-UHFFFAOYSA-N (PubChem CID 146262259) has the molecular formula C₂₉H₂₃F₅N₆O₄ and a molecular weight of 614.53 g/mol. Its IUPAC name is 3-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione.

Molecular Properties

• Compound Name: AUOIWPKDHFBGNL-UHFFFAOYSA-N
• PubChem CID: 146262259
• Molecular Formula: C₂₉H₂₃F₅N₆O₄
• Molecular Weight: 614.53 g/mol
• Exact Mass: 614.17
• IUPAC Name: 3-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
• SMILES: O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(C(F)(F)F)cc13)CN(C(=O)N1CCOCC(F)(F)C1)CC2
• InChI: InChI=1S/C29H23F5N6O4/c30-28(31)14-39(7-8-44-15-28)27(43)38-6-5-37-13-19(18-10-17(29(32,33)34)9-16(12-38)24(18)37)22-23(26(42)36-25(22)41)20-11-35-21-3-1-2-4-40(20)21/h1-4,9-11,13H,5-8,12,14-15H2,(H,36,41,42)
• InChIKey: AUOIWPKDHFBGNL-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 101.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.53
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of AUOIWPKDHFBGNL-UHFFFAOYSA-N?

The IUPAC name of AUOIWPKDHFBGNL-UHFFFAOYSA-N (CID 146262259) is 3-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione.

What is the SMILES notation for AUOIWPKDHFBGNL-UHFFFAOYSA-N?

The canonical SMILES for AUOIWPKDHFBGNL-UHFFFAOYSA-N is O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(C(F)(F)F)cc13)CN(C(=O)N1CCOCC(F)(F)C1)CC2.

What is the InChIKey of AUOIWPKDHFBGNL-UHFFFAOYSA-N?

The InChIKey is AUOIWPKDHFBGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F5N6O4/c30-28(31)14-39(7-8-44-15-28)27(43)38-6-5-37-13-19(18-10-17(29(32,33)34)9-16(12-38)24(18)37)22-23(26(42)36-25(22)41)20-11-35-21-3-1-2-4-40(20)21/h1-4,9-11,13H,5-8,12,14-15H2,(H,36,41,42).

What are the key properties of AUOIWPKDHFBGNL-UHFFFAOYSA-N?

AUOIWPKDHFBGNL-UHFFFAOYSA-N has a molecular weight of 614.53 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for AUOIWPKDHFBGNL-UHFFFAOYSA-N is sourced from PubChem (CID 146262259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146262259 — identifiers, structure, computed properties (public domain)

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