17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one;5-bromo-2-pent-4-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(6-cyclopropyl-3-pyridinyl)boronic acid;17-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one

C78H76BBr2N17O8 — CID 157193511

About 17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one;5-bromo-2-pent-4-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(6-cyclopropyl-3-pyridinyl)boronic acid;17-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one

17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one;5-bromo-2-pent-4-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(6-cyclopropyl-3-pyridinyl)boronic acid;17-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one (PubChem CID 157193511) has the molecular formula C78H76BBr2N17O8 and a molecular weight of 1550.20 g/mol. Its IUPAC name is 17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one;5-bromo-2-pent-4-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(6-cyclopropyl-3-pyridinyl)boronic acid;17-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one.

Molecular Properties

• Compound Name: 17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one;5-bromo-2-pent-4-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(6-cyclopropyl-3-pyridinyl)boronic acid;17-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one
• PubChem CID: 157193511
• Molecular Formula: C78H76BBr2N17O8
• Molecular Weight: 1550.20 g/mol
• Exact Mass: 1547.45
• IUPAC Name: 17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one;5-bromo-2-pent-4-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(6-cyclopropyl-3-pyridinyl)boronic acid;17-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one
• SMILES: C=CCCCOc1ccc(Br)cc1C(=O)Nc1cccc(-c2nncn2CC=C)n1.O=C1Nc2cccc(n2)-c2nncn2CC=CCCCOc2ccc(-c3ccc(C4CC4)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CC=CCCCOc2ccc(Br)cc21.OB(O)c1ccc(C2CC2)nc1
• InChI: InChI=1S/C28H26N6O2.C22H22BrN5O2.C20H18BrN5O2.C8H10BNO2/c35-28-22-16-20(21-10-12-23(29-17-21)19-8-9-19)11-13-25(22)36-15-4-2-1-3-14-34-18-30-33-27(34)24-6-5-7-26(31-24)32-28;1-3-5-6-13-30-19-11-10-16(23)14-17(19)22(29)26-20-9-7-8-18(25-20)21-27-24-15-28(21)12-4-2;21-14-8-9-17-15(12-14)20(27)24-18-7-5-6-16(23-18)19-25-22-13-26(19)10-3-1-2-4-11-28-17;11-9(12)7-3-4-8(10-5-7)6-1-2-6/h1,3,5-7,10-13,16-19H,2,4,8-9,14-15H2,(H,31,32,35);3-4,7-11,14-15H,1-2,5-6,12-13H2,(H,25,26,29);1,3,5-9,12-13H,2,4,10-11H2,(H,23,24,27);3-6,11-12H,1-2H2
• InChIKey: APYZFFGUJFDYEO-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 312.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1550.20
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one;5-bromo-2-pent-4-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(6-cyclopropyl-3-pyridinyl)boronic acid;17-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one?

The IUPAC name of 17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one;5-bromo-2-pent-4-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(6-cyclopropyl-3-pyridinyl)boronic acid;17-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one (CID 157193511) is 17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one;5-bromo-2-pent-4-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(6-cyclopropyl-3-pyridinyl)boronic acid;17-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one.

What is the SMILES notation for 17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one;5-bromo-2-pent-4-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(6-cyclopropyl-3-pyridinyl)boronic acid;17-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one?

The canonical SMILES for 17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one;5-bromo-2-pent-4-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(6-cyclopropyl-3-pyridinyl)boronic acid;17-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one is C=CCCCOc1ccc(Br)cc1C(=O)Nc1cccc(-c2nncn2CC=C)n1.O=C1Nc2cccc(n2)-c2nncn2CC=CCCCOc2ccc(-c3ccc(C4CC4)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CC=CCCCOc2ccc(Br)cc21.OB(O)c1ccc(C2CC2)nc1.

What is the InChIKey of 17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one;5-bromo-2-pent-4-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(6-cyclopropyl-3-pyridinyl)boronic acid;17-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one?

The InChIKey is APYZFFGUJFDYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2.C22H22BrN5O2.C20H18BrN5O2.C8H10BNO2/c35-28-22-16-20(21-10-12-23(29-17-21)19-8-9-19)11-13-25(22)36-15-4-2-1-3-14-34-18-30-33-27(34)24-6-5-7-26(31-24)32-28;1-3-5-6-13-30-19-11-10-16(23)14-17(19)22(29)26-20-9-7-8-18(25-20)21-27-24-15-28(21)12-4-2;21-14-8-9-17-15(12-14)20(27)24-18-7-5-6-16(23-18)19-25-22-13-26(19)10-3-1-2-4-11-28-17;11-9(12)7-3-4-8(10-5-7)6-1-2-6/h1,3,5-7,10-13,16-19H,2,4,8-9,14-15H2,(H,31,32,35);3-4,7-11,14-15H,1-2,5-6,12-13H2,(H,25,26,29);1,3,5-9,12-13H,2,4,10-11H2,(H,23,24,27);3-6,11-12H,1-2H2.

What are the key properties of 17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one;5-bromo-2-pent-4-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(6-cyclopropyl-3-pyridinyl)boronic acid;17-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one?

17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one;5-bromo-2-pent-4-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(6-cyclopropyl-3-pyridinyl)boronic acid;17-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one has a molecular weight of 1550.20 g/mol, XLogP of 13.87, 14 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one;5-bromo-2-pent-4-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(6-cyclopropyl-3-pyridinyl)boronic acid;17-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one is sourced from PubChem (CID 157193511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).