3-(1-benzofuran-3-yl)-4-[6-fluoro-10-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione

C34H34FN5O4 — CID 71733742

About 3-(1-benzofuran-3-yl)-4-[6-fluoro-10-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione

3-(1-benzofuran-3-yl)-4-[6-fluoro-10-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione (PubChem CID 71733742) has the molecular formula C34H34FN5O4 and a molecular weight of 595.68 g/mol. Its IUPAC name is 3-(1-benzofuran-3-yl)-4-[6-fluoro-10-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(1-benzofuran-3-yl)-4-[6-fluoro-10-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
• PubChem CID: 71733742
• Molecular Formula: C34H34FN5O4
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.26
• IUPAC Name: 3-(1-benzofuran-3-yl)-4-[6-fluoro-10-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
• SMILES: O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCC(N4CCCCC4)CC2)CC3)=C1c1coc2ccccc12
• InChI: InChI=1S/C34H34FN5O4/c35-22-16-21-18-40(34(43)38-12-8-23(9-13-38)37-10-4-1-5-11-37)15-14-39-19-26(25(17-22)31(21)39)29-30(33(42)36-32(29)41)27-20-44-28-7-3-2-6-24(27)28/h2-3,6-7,16-17,19-20,23H,1,4-5,8-15,18H2,(H,36,41,42)
• InChIKey: QAFJCEUJWVLFFS-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 91.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-3-yl)-4-[6-fluoro-10-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione?

The IUPAC name of 3-(1-benzofuran-3-yl)-4-[6-fluoro-10-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione (CID 71733742) is 3-(1-benzofuran-3-yl)-4-[6-fluoro-10-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione.

What is the SMILES notation for 3-(1-benzofuran-3-yl)-4-[6-fluoro-10-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione?

The canonical SMILES for 3-(1-benzofuran-3-yl)-4-[6-fluoro-10-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione is O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCC(N4CCCCC4)CC2)CC3)=C1c1coc2ccccc12.

What is the InChIKey of 3-(1-benzofuran-3-yl)-4-[6-fluoro-10-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione?

The InChIKey is QAFJCEUJWVLFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O4/c35-22-16-21-18-40(34(43)38-12-8-23(9-13-38)37-10-4-1-5-11-37)15-14-39-19-26(25(17-22)31(21)39)29-30(33(42)36-32(29)41)27-20-44-28-7-3-2-6-24(27)28/h2-3,6-7,16-17,19-20,23H,1,4-5,8-15,18H2,(H,36,41,42).

What are the key properties of 3-(1-benzofuran-3-yl)-4-[6-fluoro-10-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione?

3-(1-benzofuran-3-yl)-4-[6-fluoro-10-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione has a molecular weight of 595.68 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-3-yl)-4-[6-fluoro-10-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 71733742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).