4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione

C29H25FN4O4 — CID 157242955

About 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione

4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione (PubChem CID 157242955) has the molecular formula C29H25FN4O4 and a molecular weight of 512.54 g/mol. Its IUPAC name is 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione.

Molecular Properties

• Compound Name: 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione
• PubChem CID: 157242955
• Molecular Formula: C29H25FN4O4
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.19
• IUPAC Name: 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione
• SMILES: O=C1CC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1noc2ccccc12
• InChI: InChI=1S/C29H25FN4O4/c30-18-12-17-15-34(29(37)32-8-4-1-5-9-32)11-10-33-16-21(20(13-18)28(17)33)25-22(35)14-23(36)26(25)27-19-6-2-3-7-24(19)38-31-27/h2-3,6-7,12-13,16H,1,4-5,8-11,14-15H2
• InChIKey: SLQKWFQHJHVNPI-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 88.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione?

The IUPAC name of 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione (CID 157242955) is 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione.

What is the SMILES notation for 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione?

The canonical SMILES for 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione is O=C1CC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1noc2ccccc12.

What is the InChIKey of 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione?

The InChIKey is SLQKWFQHJHVNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O4/c30-18-12-17-15-34(29(37)32-8-4-1-5-9-32)11-10-33-16-21(20(13-18)28(17)33)25-22(35)14-23(36)26(25)27-19-6-2-3-7-24(19)38-31-27/h2-3,6-7,12-13,16H,1,4-5,8-11,14-15H2.

What are the key properties of 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione?

4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione has a molecular weight of 512.54 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 157242955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).