5-bromo-2-fluoropyridine;5-bromo-2-(oxolan-3-yloxy)pyridine;oxolan-3-ol;15-[6-(oxolan-3-yloxy)-3-pyridinyl]-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;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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

C69H75BBr2FN13O12 — CID 158454941

About 5-bromo-2-fluoropyridine;5-bromo-2-(oxolan-3-yloxy)pyridine;oxolan-3-ol;15-[6-(oxolan-3-yloxy)-3-pyridinyl]-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;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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

5-bromo-2-fluoropyridine;5-bromo-2-(oxolan-3-yloxy)pyridine;oxolan-3-ol;15-[6-(oxolan-3-yloxy)-3-pyridinyl]-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;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 (PubChem CID 158454941) has the molecular formula C69H75BBr2FN13O12 and a molecular weight of 1468.06 g/mol. Its IUPAC name is 5-bromo-2-fluoropyridine;5-bromo-2-(oxolan-3-yloxy)pyridine;oxolan-3-ol;15-[6-(oxolan-3-yloxy)-3-pyridinyl]-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;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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.

Molecular Properties

• Compound Name: 5-bromo-2-fluoropyridine;5-bromo-2-(oxolan-3-yloxy)pyridine;oxolan-3-ol;15-[6-(oxolan-3-yloxy)-3-pyridinyl]-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;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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
• PubChem CID: 158454941
• Molecular Formula: C69H75BBr2FN13O12
• Molecular Weight: 1468.06 g/mol
• Exact Mass: 1465.41
• IUPAC Name: 5-bromo-2-fluoropyridine;5-bromo-2-(oxolan-3-yloxy)pyridine;oxolan-3-ol;15-[6-(oxolan-3-yloxy)-3-pyridinyl]-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;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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
• SMILES: Brc1ccc(OC2CCOC2)nc1.CC1(C)OB(c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)OC1(C)C.Fc1ccc(Br)cn1.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(-c3ccc(OC4CCOC4)nc3)cc21.OC1CCOC1
• InChI: InChI=1S/C27H26N6O4.C24H28BN5O4.C9H10BrNO2.C5H3BrFN.C4H8O2/c34-27-21-14-18(19-7-9-25(28-15-19)37-20-10-13-35-16-20)6-8-23(21)36-12-2-1-11-33-17-29-32-26(33)22-4-3-5-24(30-22)31-27;1-23(2)24(3,4)34-25(33-23)16-10-11-19-17(14-16)22(31)28-20-9-7-8-18(27-20)21-29-26-15-30(21)12-5-6-13-32-19;10-7-1-2-9(11-5-7)13-8-3-4-12-6-8;6-4-1-2-5(7)8-3-4;5-4-1-2-6-3-4/h3-9,14-15,17,20H,1-2,10-13,16H2,(H,30,31,34);7-11,14-15H,5-6,12-13H2,1-4H3,(H,27,28,31);1-2,5,8H,3-4,6H2;1-3H;4-5H,1-3H2
• InChIKey: HELMQBDRTRZAQK-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 287.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 6
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1468.06
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoropyridine;5-bromo-2-(oxolan-3-yloxy)pyridine;oxolan-3-ol;15-[6-(oxolan-3-yloxy)-3-pyridinyl]-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;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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?

The IUPAC name of 5-bromo-2-fluoropyridine;5-bromo-2-(oxolan-3-yloxy)pyridine;oxolan-3-ol;15-[6-(oxolan-3-yloxy)-3-pyridinyl]-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;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 (CID 158454941) is 5-bromo-2-fluoropyridine;5-bromo-2-(oxolan-3-yloxy)pyridine;oxolan-3-ol;15-[6-(oxolan-3-yloxy)-3-pyridinyl]-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;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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.

What is the SMILES notation for 5-bromo-2-fluoropyridine;5-bromo-2-(oxolan-3-yloxy)pyridine;oxolan-3-ol;15-[6-(oxolan-3-yloxy)-3-pyridinyl]-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;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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?

The canonical SMILES for 5-bromo-2-fluoropyridine;5-bromo-2-(oxolan-3-yloxy)pyridine;oxolan-3-ol;15-[6-(oxolan-3-yloxy)-3-pyridinyl]-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;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 is Brc1ccc(OC2CCOC2)nc1.CC1(C)OB(c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)OC1(C)C.Fc1ccc(Br)cn1.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(-c3ccc(OC4CCOC4)nc3)cc21.OC1CCOC1.

What is the InChIKey of 5-bromo-2-fluoropyridine;5-bromo-2-(oxolan-3-yloxy)pyridine;oxolan-3-ol;15-[6-(oxolan-3-yloxy)-3-pyridinyl]-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;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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?

The InChIKey is HELMQBDRTRZAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4.C24H28BN5O4.C9H10BrNO2.C5H3BrFN.C4H8O2/c34-27-21-14-18(19-7-9-25(28-15-19)37-20-10-13-35-16-20)6-8-23(21)36-12-2-1-11-33-17-29-32-26(33)22-4-3-5-24(30-22)31-27;1-23(2)24(3,4)34-25(33-23)16-10-11-19-17(14-16)22(31)28-20-9-7-8-18(27-20)21-29-26-15-30(21)12-5-6-13-32-19;10-7-1-2-9(11-5-7)13-8-3-4-12-6-8;6-4-1-2-5(7)8-3-4;5-4-1-2-6-3-4/h3-9,14-15,17,20H,1-2,10-13,16H2,(H,30,31,34);7-11,14-15H,5-6,12-13H2,1-4H3,(H,27,28,31);1-2,5,8H,3-4,6H2;1-3H;4-5H,1-3H2.

What are the key properties of 5-bromo-2-fluoropyridine;5-bromo-2-(oxolan-3-yloxy)pyridine;oxolan-3-ol;15-[6-(oxolan-3-yloxy)-3-pyridinyl]-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;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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?

5-bromo-2-fluoropyridine;5-bromo-2-(oxolan-3-yloxy)pyridine;oxolan-3-ol;15-[6-(oxolan-3-yloxy)-3-pyridinyl]-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;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 has a molecular weight of 1468.06 g/mol, XLogP of 10.82, 6 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-fluoropyridine;5-bromo-2-(oxolan-3-yloxy)pyridine;oxolan-3-ol;15-[6-(oxolan-3-yloxy)-3-pyridinyl]-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;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 is sourced from PubChem (CID 158454941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).