tert-butyl 13-bromo-16-cyclopropyl-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;(2-fluoro-6-hydroxyphenyl)boronic acid;prop-2-enoyl prop-2-enoate

C111H118BBrF4N16O22 — CID 167560561

About tert-butyl 13-bromo-16-cyclopropyl-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;(2-fluoro-6-hydroxyphenyl)boronic acid;prop-2-enoyl prop-2-enoate

tert-butyl 13-bromo-16-cyclopropyl-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;(2-fluoro-6-hydroxyphenyl)boronic acid;prop-2-enoyl prop-2-enoate (PubChem CID 167560561) has the molecular formula C111H118BBrF4N16O22 and a molecular weight of 2194.96 g/mol. Its IUPAC name is tert-butyl 13-bromo-16-cyclopropyl-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;(2-fluoro-6-hydroxyphenyl)boronic acid;prop-2-enoyl prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl 13-bromo-16-cyclopropyl-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;(2-fluoro-6-hydroxyphenyl)boronic acid;prop-2-enoyl prop-2-enoate
• PubChem CID: 167560561
• Molecular Formula: C111H118BBrF4N16O22
• Molecular Weight: 2194.96 g/mol
• Exact Mass: 2192.78
• IUPAC Name: tert-butyl 13-bromo-16-cyclopropyl-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;(2-fluoro-6-hydroxyphenyl)boronic acid;prop-2-enoyl prop-2-enoate
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(C4CC4)c4cc(-c5c(O)cccc5F)cc(c34)OCCC2C1.C=CC(=O)OC(=O)C=C.CC(C)(C)OC(=O)N1CCN2c3nc(=O)n(C4CC4)c4cc(-c5c(O)cccc5F)cc(c34)OCCC2C1.CC(C)(C)OC(=O)N1CCN2c3nc(=O)n(C4CC4)c4cc(Br)cc(c34)OCCC2C1.O=c1nc2c3c(cc(-c4c(O)cccc4F)cc3n1C1CC1)OCCC1CNCCN21.OB(O)c1c(O)cccc1F
• InChI: InChI=1S/C28H31FN4O5.C26H25FN4O4.C23H23FN4O3.C22H27BrN4O4.C6H6BFO3.C6H6O3/c1-28(2,3)38-27(36)31-10-11-32-18(15-31)9-12-37-22-14-16(23-19(29)5-4-6-21(23)34)13-20-24(22)25(32)30-26(35)33(20)17-7-8-17;1-2-22(33)29-9-10-30-17(14-29)8-11-35-21-13-15(23-18(27)4-3-5-20(23)32)12-19-24(21)25(30)28-26(34)31(19)16-6-7-16;24-16-2-1-3-18(29)20(16)13-10-17-21-19(11-13)31-9-6-15-12-25-7-8-27(15)22(21)26-23(30)28(17)14-4-5-14;1-22(2,3)31-21(29)25-7-8-26-15(12-25)6-9-30-17-11-13(23)10-16-18(17)19(26)24-20(28)27(16)14-4-5-14;8-4-2-1-3-5(9)6(4)7(10)11;1-3-5(7)9-6(8)4-2/h4-6,13-14,17-18,34H,7-12,15H2,1-3H3;2-5,12-13,16-17,32H,1,6-11,14H2;1-3,10-11,14-15,25,29H,4-9,12H2;10-11,14-15H,4-9,12H2,1-3H3;1-3,9-11H;3-4H,1-2H2
• InChIKey: DPGDTZFMWMJMSW-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 445.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 11
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2194.96
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-bromo-16-cyclopropyl-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;(2-fluoro-6-hydroxyphenyl)boronic acid;prop-2-enoyl prop-2-enoate?

The IUPAC name of tert-butyl 13-bromo-16-cyclopropyl-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;(2-fluoro-6-hydroxyphenyl)boronic acid;prop-2-enoyl prop-2-enoate (CID 167560561) is tert-butyl 13-bromo-16-cyclopropyl-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;(2-fluoro-6-hydroxyphenyl)boronic acid;prop-2-enoyl prop-2-enoate.

What is the SMILES notation for tert-butyl 13-bromo-16-cyclopropyl-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;(2-fluoro-6-hydroxyphenyl)boronic acid;prop-2-enoyl prop-2-enoate?

The canonical SMILES for tert-butyl 13-bromo-16-cyclopropyl-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;(2-fluoro-6-hydroxyphenyl)boronic acid;prop-2-enoyl prop-2-enoate is C=CC(=O)N1CCN2c3nc(=O)n(C4CC4)c4cc(-c5c(O)cccc5F)cc(c34)OCCC2C1.C=CC(=O)OC(=O)C=C.CC(C)(C)OC(=O)N1CCN2c3nc(=O)n(C4CC4)c4cc(-c5c(O)cccc5F)cc(c34)OCCC2C1.CC(C)(C)OC(=O)N1CCN2c3nc(=O)n(C4CC4)c4cc(Br)cc(c34)OCCC2C1.O=c1nc2c3c(cc(-c4c(O)cccc4F)cc3n1C1CC1)OCCC1CNCCN21.OB(O)c1c(O)cccc1F.

What is the InChIKey of tert-butyl 13-bromo-16-cyclopropyl-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;(2-fluoro-6-hydroxyphenyl)boronic acid;prop-2-enoyl prop-2-enoate?

The InChIKey is DPGDTZFMWMJMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O5.C26H25FN4O4.C23H23FN4O3.C22H27BrN4O4.C6H6BFO3.C6H6O3/c1-28(2,3)38-27(36)31-10-11-32-18(15-31)9-12-37-22-14-16(23-19(29)5-4-6-21(23)34)13-20-24(22)25(32)30-26(35)33(20)17-7-8-17;1-2-22(33)29-9-10-30-17(14-29)8-11-35-21-13-15(23-18(27)4-3-5-20(23)32)12-19-24(21)25(30)28-26(34)31(19)16-6-7-16;24-16-2-1-3-18(29)20(16)13-10-17-21-19(11-13)31-9-6-15-12-25-7-8-27(15)22(21)26-23(30)28(17)14-4-5-14;1-22(2,3)31-21(29)25-7-8-26-15(12-25)6-9-30-17-11-13(23)10-16-18(17)19(26)24-20(28)27(16)14-4-5-14;8-4-2-1-3-5(9)6(4)7(10)11;1-3-5(7)9-6(8)4-2/h4-6,13-14,17-18,34H,7-12,15H2,1-3H3;2-5,12-13,16-17,32H,1,6-11,14H2;1-3,10-11,14-15,25,29H,4-9,12H2;10-11,14-15H,4-9,12H2,1-3H3;1-3,9-11H;3-4H,1-2H2.

What are the key properties of tert-butyl 13-bromo-16-cyclopropyl-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;(2-fluoro-6-hydroxyphenyl)boronic acid;prop-2-enoyl prop-2-enoate?

tert-butyl 13-bromo-16-cyclopropyl-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;(2-fluoro-6-hydroxyphenyl)boronic acid;prop-2-enoyl prop-2-enoate has a molecular weight of 2194.96 g/mol, XLogP of 13.83, 11 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 13-bromo-16-cyclopropyl-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;16-cyclopropyl-13-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;(2-fluoro-6-hydroxyphenyl)boronic acid;prop-2-enoyl prop-2-enoate is sourced from PubChem (CID 167560561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).