3-[11-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione

C28H23F3N6O4 — CID 146382291

About 3-[11-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione

3-[11-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione (PubChem CID 146382291) has the molecular formula C28H23F3N6O4 and a molecular weight of 564.52 g/mol. Its IUPAC name is 3-[11-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[11-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
• PubChem CID: 146382291
• Molecular Formula: C28H23F3N6O4
• Molecular Weight: 564.52 g/mol
• Exact Mass: 564.17
• IUPAC Name: 3-[11-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
• SMILES: O=C1NC(=O)C(c2cnc3ccccn23)=C1c1ccc2c3c1cc(F)n3CC(C(=O)N1CCOCC(F)(F)C1)NC2
• InChI: InChI=1S/C28H23F3N6O4/c29-20-9-17-16(22-23(26(39)34-25(22)38)19-11-33-21-3-1-2-6-36(19)21)5-4-15-10-32-18(12-37(20)24(15)17)27(40)35-7-8-41-14-28(30,31)13-35/h1-6,9,11,18,32H,7-8,10,12-14H2,(H,34,38,39)
• InChIKey: FULHJXTYOYKOHF-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 109.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.52
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[11-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?

The IUPAC name of 3-[11-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione (CID 146382291) is 3-[11-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione.

What is the SMILES notation for 3-[11-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?

The canonical SMILES for 3-[11-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione is O=C1NC(=O)C(c2cnc3ccccn23)=C1c1ccc2c3c1cc(F)n3CC(C(=O)N1CCOCC(F)(F)C1)NC2.

What is the InChIKey of 3-[11-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?

The InChIKey is FULHJXTYOYKOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O4/c29-20-9-17-16(22-23(26(39)34-25(22)38)19-11-33-21-3-1-2-6-36(19)21)5-4-15-10-32-18(12-37(20)24(15)17)27(40)35-7-8-41-14-28(30,31)13-35/h1-6,9,11,18,32H,7-8,10,12-14H2,(H,34,38,39).

What are the key properties of 3-[11-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?

3-[11-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione has a molecular weight of 564.52 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[11-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione is sourced from PubChem (CID 146382291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).