(8Z)-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;(6-cyclopropyl-3-pyridinyl)boronic acid;(8Z)-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-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-20-one

C84H82BBrN18O8 — CID 159286386

About (8Z)-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;(6-cyclopropyl-3-pyridinyl)boronic acid;(8Z)-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-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-20-one

(8Z)-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;(6-cyclopropyl-3-pyridinyl)boronic acid;(8Z)-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-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-20-one (PubChem CID 159286386) has the molecular formula C84H82BBrN18O8 and a molecular weight of 1562.41 g/mol. Its IUPAC name is (8Z)-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;(6-cyclopropyl-3-pyridinyl)boronic acid;(8Z)-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-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-20-one.

Molecular Properties

• Compound Name: (8Z)-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;(6-cyclopropyl-3-pyridinyl)boronic acid;(8Z)-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-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-20-one
• PubChem CID: 159286386
• Molecular Formula: C84H82BBrN18O8
• Molecular Weight: 1562.41 g/mol
• Exact Mass: 1560.58
• IUPAC Name: (8Z)-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;(6-cyclopropyl-3-pyridinyl)boronic acid;(8Z)-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-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-20-one
• SMILES: O=C1Nc2cccc(n2)-c2nncn2C/C=C\CCCOc2ccc(-c3ccc(C4CC4)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2C/C=C\CCCOc2ccc(Br)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCCCCOc2ccc(-c3ccc(C4CC4)nc3)cc21.OB(O)c1ccc(C2CC2)nc1
• InChI: InChI=1S/C28H28N6O2.C28H26N6O2.C20H18BrN5O2.C8H10BNO2/c2*35-28-22-16-20(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;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/h5-7,10-13,16-19H,1-4,8-9,14-15H2,(H,31,32,35);1,3,5-7,10-13,16-19H,2,4,8-9,14-15H2,(H,31,32,35);1,3,5-9,12-13H,2,4,10-11H2,(H,23,24,27);3-6,11-12H,1-2H2/b;2*3-1-
• InChIKey: KZOHYBZCEVFLMK-FYXLOELLSA-N
• XLogP: 14.47
• TPSA: 324.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 6
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.41
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8Z)-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;(6-cyclopropyl-3-pyridinyl)boronic acid;(8Z)-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-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-20-one?

The IUPAC name of (8Z)-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;(6-cyclopropyl-3-pyridinyl)boronic acid;(8Z)-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-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-20-one (CID 159286386) is (8Z)-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;(6-cyclopropyl-3-pyridinyl)boronic acid;(8Z)-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-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-20-one.

What is the SMILES notation for (8Z)-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;(6-cyclopropyl-3-pyridinyl)boronic acid;(8Z)-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-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-20-one?

The canonical SMILES for (8Z)-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;(6-cyclopropyl-3-pyridinyl)boronic acid;(8Z)-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-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-20-one is O=C1Nc2cccc(n2)-c2nncn2C/C=C\CCCOc2ccc(-c3ccc(C4CC4)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2C/C=C\CCCOc2ccc(Br)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCCCCOc2ccc(-c3ccc(C4CC4)nc3)cc21.OB(O)c1ccc(C2CC2)nc1.

What is the InChIKey of (8Z)-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;(6-cyclopropyl-3-pyridinyl)boronic acid;(8Z)-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-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-20-one?

The InChIKey is KZOHYBZCEVFLMK-FYXLOELLSA-N. The full InChI is InChI=1S/C28H28N6O2.C28H26N6O2.C20H18BrN5O2.C8H10BNO2/c2*35-28-22-16-20(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;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/h5-7,10-13,16-19H,1-4,8-9,14-15H2,(H,31,32,35);1,3,5-7,10-13,16-19H,2,4,8-9,14-15H2,(H,31,32,35);1,3,5-9,12-13H,2,4,10-11H2,(H,23,24,27);3-6,11-12H,1-2H2/b;2*3-1-;.

What are the key properties of (8Z)-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;(6-cyclopropyl-3-pyridinyl)boronic acid;(8Z)-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-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-20-one?

(8Z)-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;(6-cyclopropyl-3-pyridinyl)boronic acid;(8Z)-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-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-20-one has a molecular weight of 1562.41 g/mol, XLogP of 14.47, 6 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (8Z)-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;(6-cyclopropyl-3-pyridinyl)boronic acid;(8Z)-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-(6-cyclopropyl-3-pyridinyl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-20-one is sourced from PubChem (CID 159286386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).