(6-fluoro-3-pyridinyl)boronic acid;15-(6-fluoro-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-iodo-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

C46H40BF2IN12O6 — CID 158115395

IUPAC(6-fluoro-3-pyridinyl)boronic acid;15-(6-fluoro-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-iodo-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
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(-c3ccc(F)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(I)cc21.OB(O)c1ccc(F)nc1
InChIInChI=1S/C23H19FN6O2.C18H16IN5O2.C5H5BFNO2/c24-20-9-7-16(13-25-20)15-6-8-19-17(12-15)23(31)28-21-5-3-4-18(27-21)22-29-26-14-30(22)10-1-2-11-32-19;19-12-6-7-15-13(10-12)18(25)22-16-5-3-4-14(21-16)17-23-20-11-24(17)8-1-2-9-26-15;7-5-2-1-4(3-8-5)6(9)10/h3-9,12-14H,1-2,10-11H2,(H,27,28,31);3-7,10-11H,1-2,8-9H2,(H,21,22,25);1-3,9-10H
InChIKeyFQYAMUHTSPROLG-UHFFFAOYSA-N
MW1032.62 g/mol
LogP6.24
Rot. Bonds2

About (6-fluoro-3-pyridinyl)boronic acid;15-(6-fluoro-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-iodo-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

(6-fluoro-3-pyridinyl)boronic acid;15-(6-fluoro-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-iodo-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 158115395) has the molecular formula C46H40BF2IN12O6 and a molecular weight of 1032.62 g/mol. Its IUPAC name is (6-fluoro-3-pyridinyl)boronic acid;15-(6-fluoro-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-iodo-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(6-fluoro-3-pyridinyl)boronic acid;15-(6-fluoro-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-iodo-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 CID158115395
Molecular FormulaC46H40BF2IN12O6
Molecular Weight1032.62 g/mol
Exact Mass1032.23
IUPAC Name(6-fluoro-3-pyridinyl)boronic acid;15-(6-fluoro-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-iodo-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
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(-c3ccc(F)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(I)cc21.OB(O)c1ccc(F)nc1
InChIInChI=1S/C23H19FN6O2.C18H16IN5O2.C5H5BFNO2/c24-20-9-7-16(13-25-20)15-6-8-19-17(12-15)23(31)28-21-5-3-4-18(27-21)22-29-26-14-30(22)10-1-2-11-32-19;19-12-6-7-15-13(10-12)18(25)22-16-5-3-4-14(21-16)17-23-20-11-24(17)8-1-2-9-26-15;7-5-2-1-4(3-8-5)6(9)10/h3-9,12-14H,1-2,10-11H2,(H,27,28,31);3-7,10-11H,1-2,8-9H2,(H,21,22,25);1-3,9-10H
InChIKeyFQYAMUHTSPROLG-UHFFFAOYSA-N
XLogP6.24
TPSA230.10 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.62
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (6-fluoro-3-pyridinyl)boronic acid;15-(6-fluoro-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-iodo-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 with MolForge

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Related Compounds

15-[1-[2-(Dimethylamino)ethyl]pyrazol-4-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 142411827
15-(1-Methylpyrazol-4-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 138458448
(8R)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-8-methyl-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 155568326
US11034671, Example 74
CID 138458361
US11034671, Example 64
CID 138458384
US11034671, Example 68
CID 138458392
US11034671, Example 52
CID 138458438
US11034671, Example 78
CID 138458605
US11034671, Example 87
CID 138458611
US11034671, Example 39
CID 138458677
US11034671, Example 99
CID 138458699
US11034671, Example 98
CID 138459041

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-3-pyridinyl)boronic acid;15-(6-fluoro-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-iodo-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 (6-fluoro-3-pyridinyl)boronic acid;15-(6-fluoro-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-iodo-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 158115395) is (6-fluoro-3-pyridinyl)boronic acid;15-(6-fluoro-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-iodo-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 (6-fluoro-3-pyridinyl)boronic acid;15-(6-fluoro-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-iodo-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 (6-fluoro-3-pyridinyl)boronic acid;15-(6-fluoro-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-iodo-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 O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(-c3ccc(F)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(I)cc21.OB(O)c1ccc(F)nc1.
What is the InChIKey of (6-fluoro-3-pyridinyl)boronic acid;15-(6-fluoro-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-iodo-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 FQYAMUHTSPROLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2.C18H16IN5O2.C5H5BFNO2/c24-20-9-7-16(13-25-20)15-6-8-19-17(12-15)23(31)28-21-5-3-4-18(27-21)22-29-26-14-30(22)10-1-2-11-32-19;19-12-6-7-15-13(10-12)18(25)22-16-5-3-4-14(21-16)17-23-20-11-24(17)8-1-2-9-26-15;7-5-2-1-4(3-8-5)6(9)10/h3-9,12-14H,1-2,10-11H2,(H,27,28,31);3-7,10-11H,1-2,8-9H2,(H,21,22,25);1-3,9-10H.
What are the key properties of (6-fluoro-3-pyridinyl)boronic acid;15-(6-fluoro-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-iodo-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?
(6-fluoro-3-pyridinyl)boronic acid;15-(6-fluoro-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-iodo-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 1032.62 g/mol, XLogP of 6.24, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-3-pyridinyl)boronic acid;15-(6-fluoro-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-iodo-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 158115395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).