4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-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;piperidine-1-carbonyl chloride

C58H51ClF2N8O8 — CID 159120980

About 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-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;piperidine-1-carbonyl chloride

4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-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;piperidine-1-carbonyl chloride (PubChem CID 159120980) has the molecular formula C58H51ClF2N8O8 and a molecular weight of 1061.54 g/mol. Its IUPAC name is 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-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;piperidine-1-carbonyl chloride.

Molecular Properties

• Compound Name: 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-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;piperidine-1-carbonyl chloride
• PubChem CID: 159120980
• Molecular Formula: C58H51ClF2N8O8
• Molecular Weight: 1061.54 g/mol
• Exact Mass: 1060.35
• IUPAC Name: 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-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;piperidine-1-carbonyl chloride
• SMILES: O=C(Cl)N1CCCCC1.O=C1CC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1noc2ccccc12.O=C1CC(=O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1noc2ccccc12
• InChI: InChI=1S/C29H25FN4O4.C23H16FN3O3.C6H10ClNO/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;24-13-7-12-10-25-5-6-27-11-16(15(8-13)23(12)27)20-17(28)9-18(29)21(20)22-14-3-1-2-4-19(14)30-26-22;7-6(9)8-4-2-1-3-5-8/h2-3,6-7,12-13,16H,1,4-5,8-11,14-15H2;1-4,7-8,11,25H,5-6,9-10H2;1-5H2
• InChIKey: KFROUDZCZOSMLK-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 186.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.54
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-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;piperidine-1-carbonyl chloride?

The IUPAC name of 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-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;piperidine-1-carbonyl chloride (CID 159120980) is 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-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;piperidine-1-carbonyl chloride.

What is the SMILES notation for 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-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;piperidine-1-carbonyl chloride?

The canonical SMILES for 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-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;piperidine-1-carbonyl chloride is O=C(Cl)N1CCCCC1.O=C1CC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1noc2ccccc12.O=C1CC(=O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1noc2ccccc12.

What is the InChIKey of 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-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;piperidine-1-carbonyl chloride?

The InChIKey is KFROUDZCZOSMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O4.C23H16FN3O3.C6H10ClNO/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;24-13-7-12-10-25-5-6-27-11-16(15(8-13)23(12)27)20-17(28)9-18(29)21(20)22-14-3-1-2-4-19(14)30-26-22;7-6(9)8-4-2-1-3-5-8/h2-3,6-7,12-13,16H,1,4-5,8-11,14-15H2;1-4,7-8,11,25H,5-6,9-10H2;1-5H2.

What are the key properties of 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-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;piperidine-1-carbonyl chloride?

4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-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;piperidine-1-carbonyl chloride has a molecular weight of 1061.54 g/mol, XLogP of 10.10, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-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;piperidine-1-carbonyl chloride is sourced from PubChem (CID 159120980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).