(6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

C52H48BF2IN12O6 — CID 158092138

About (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

(6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (PubChem CID 158092138) has the molecular formula C52H48BF2IN12O6 and a molecular weight of 1112.75 g/mol. Its IUPAC name is (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.

Molecular Properties

• Compound Name: (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
• PubChem CID: 158092138
• Molecular Formula: C52H48BF2IN12O6
• Molecular Weight: 1112.75 g/mol
• Exact Mass: 1112.29
• IUPAC Name: (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
• SMILES: O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(-c3ccc(C4CC4)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(I)cc21.OB(O)c1ccc(C2CC2)nc1
• InChI: InChI=1S/C26H23FN6O2.C18H15FIN5O2.C8H10BNO2/c27-20-13-23-19(12-18(20)17-8-9-21(28-14-17)16-6-7-16)26(34)31-24-5-3-4-22(30-24)25-32-29-15-33(25)10-1-2-11-35-23;19-12-9-15-11(8-13(12)20)18(26)23-16-5-3-4-14(22-16)17-24-21-10-25(17)6-1-2-7-27-15;11-9(12)7-3-4-8(10-5-7)6-1-2-6/h3-5,8-9,12-16H,1-2,6-7,10-11H2,(H,30,31,34);3-5,8-10H,1-2,6-7H2,(H,22,23,26);3-6,11-12H,1-2H2
• InChIKey: FOFTWITXZNOOGB-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 230.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.75
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?

The IUPAC name of (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (CID 158092138) is (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.

What is the SMILES notation for (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?

The canonical SMILES for (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(-c3ccc(C4CC4)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(I)cc21.OB(O)c1ccc(C2CC2)nc1.

What is the InChIKey of (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?

The InChIKey is FOFTWITXZNOOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2.C18H15FIN5O2.C8H10BNO2/c27-20-13-23-19(12-18(20)17-8-9-21(28-14-17)16-6-7-16)26(34)31-24-5-3-4-22(30-24)25-32-29-15-33(25)10-1-2-11-35-23;19-12-9-15-11(8-13(12)20)18(26)23-16-5-3-4-14(22-16)17-24-21-10-25(17)6-1-2-7-27-15;11-9(12)7-3-4-8(10-5-7)6-1-2-6/h3-5,8-9,12-16H,1-2,6-7,10-11H2,(H,30,31,34);3-5,8-10H,1-2,6-7H2,(H,22,23,26);3-6,11-12H,1-2H2.

What are the key properties of (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?

(6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one has a molecular weight of 1112.75 g/mol, XLogP of 7.99, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is sourced from PubChem (CID 158092138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).