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;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;piperidine-1-carbonyl chloride;hydrochloride

C86H76Cl2F3N11O13 — CID 158732123

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;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;piperidine-1-carbonyl chloride;hydrochloride

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;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;piperidine-1-carbonyl chloride;hydrochloride (PubChem CID 158732123) has the molecular formula C86H76Cl2F3N11O13 and a molecular weight of 1599.52 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;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;piperidine-1-carbonyl chloride;hydrochloride.

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;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;piperidine-1-carbonyl chloride;hydrochloride
• PubChem CID: 158732123
• Molecular Formula: C86H76Cl2F3N11O13
• Molecular Weight: 1599.52 g/mol
• Exact Mass: 1597.50
• 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;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;piperidine-1-carbonyl chloride;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCn2cc(C3=C(c4noc5ccccc45)C(=O)CC3=O)c3cc(F)cc(c32)C1.Cl.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.C28H24FN3O5.C23H16FN3O3.C6H10ClNO.ClH/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;1-28(2,3)36-27(35)32-9-8-31-14-19(18-11-16(29)10-15(13-32)26(18)31)23-20(33)12-21(34)24(23)25-17-6-4-5-7-22(17)37-30-25;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;4-7,10-11,14H,8-9,12-13H2,1-3H3;1-4,7-8,11,25H,5-6,9-10H2;1-5H2;1H
• InChIKey: KFSHARUOYCZIAB-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 280.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1599.52
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

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;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;piperidine-1-carbonyl chloride;hydrochloride?

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;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;piperidine-1-carbonyl chloride;hydrochloride (CID 158732123) 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;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;piperidine-1-carbonyl chloride;hydrochloride.

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;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;piperidine-1-carbonyl chloride;hydrochloride?

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;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;piperidine-1-carbonyl chloride;hydrochloride is CC(C)(C)OC(=O)N1CCn2cc(C3=C(c4noc5ccccc45)C(=O)CC3=O)c3cc(F)cc(c32)C1.Cl.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;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;piperidine-1-carbonyl chloride;hydrochloride?

The InChIKey is KFSHARUOYCZIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O4.C28H24FN3O5.C23H16FN3O3.C6H10ClNO.ClH/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;1-28(2,3)36-27(35)32-9-8-31-14-19(18-11-16(29)10-15(13-32)26(18)31)23-20(33)12-21(34)24(23)25-17-6-4-5-7-22(17)37-30-25;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;4-7,10-11,14H,8-9,12-13H2,1-3H3;1-4,7-8,11,25H,5-6,9-10H2;1-5H2;1H.

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;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;piperidine-1-carbonyl chloride;hydrochloride?

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;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;piperidine-1-carbonyl chloride;hydrochloride has a molecular weight of 1599.52 g/mol, XLogP of 15.65, 6 rotatable bonds, 1 hydrogen bond donors, and 20 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;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;piperidine-1-carbonyl chloride;hydrochloride is sourced from PubChem (CID 158732123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).