15-bromo-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-methyl-3-pyridinyl)boronic acid;15-(6-methyl-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

C48H46BBrN12O6 — CID 157118750

IUPAC15-bromo-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-methyl-3-pyridinyl)boronic acid;15-(6-methyl-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
SMILESCc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1.Cc1ccc(B(O)O)cn1.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(Br)cc21
InChIInChI=1S/C24H22N6O2.C18H16BrN5O2.C6H8BNO2/c1-16-7-8-18(14-25-16)17-9-10-21-19(13-17)24(31)28-22-6-4-5-20(27-22)23-29-26-15-30(23)11-2-3-12-32-21;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;1-5-2-3-6(4-8-5)7(9)10/h4-10,13-15H,2-3,11-12H2,1H3,(H,27,28,31);3-7,10-11H,1-2,8-9H2,(H,21,22,25);2-4,9-10H,1H3
InChIKeyAHSDEKNXQFHAGN-UHFFFAOYSA-N
MW977.69 g/mol
LogP6.73
Rot. Bonds2

About 15-bromo-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-methyl-3-pyridinyl)boronic acid;15-(6-methyl-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-bromo-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-methyl-3-pyridinyl)boronic acid;15-(6-methyl-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 (PubChem CID 157118750) has the molecular formula C48H46BBrN12O6 and a molecular weight of 977.69 g/mol. Its IUPAC name is 15-bromo-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-methyl-3-pyridinyl)boronic acid;15-(6-methyl-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.

Molecular Properties

Compound Name15-bromo-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-methyl-3-pyridinyl)boronic acid;15-(6-methyl-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
PubChem CID157118750
Molecular FormulaC48H46BBrN12O6
Molecular Weight977.69 g/mol
Exact Mass976.29
IUPAC Name15-bromo-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-methyl-3-pyridinyl)boronic acid;15-(6-methyl-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
SMILESCc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1.Cc1ccc(B(O)O)cn1.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(Br)cc21
InChIInChI=1S/C24H22N6O2.C18H16BrN5O2.C6H8BNO2/c1-16-7-8-18(14-25-16)17-9-10-21-19(13-17)24(31)28-22-6-4-5-20(27-22)23-29-26-15-30(23)11-2-3-12-32-21;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;1-5-2-3-6(4-8-5)7(9)10/h4-10,13-15H,2-3,11-12H2,1H3,(H,27,28,31);3-7,10-11H,1-2,8-9H2,(H,21,22,25);2-4,9-10H,1H3
InChIKeyAHSDEKNXQFHAGN-UHFFFAOYSA-N
XLogP6.73
TPSA230.10 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.69
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 15-bromo-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-methyl-3-pyridinyl)boronic acid;15-(6-methyl-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 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
15-Bromo-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 138458561
(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 98
CID 138459041

Frequently Asked Questions

What is the IUPAC name of 15-bromo-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-methyl-3-pyridinyl)boronic acid;15-(6-methyl-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?
The IUPAC name of 15-bromo-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-methyl-3-pyridinyl)boronic acid;15-(6-methyl-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 (CID 157118750) is 15-bromo-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-methyl-3-pyridinyl)boronic acid;15-(6-methyl-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.
What is the SMILES notation for 15-bromo-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-methyl-3-pyridinyl)boronic acid;15-(6-methyl-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?
The canonical SMILES for 15-bromo-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-methyl-3-pyridinyl)boronic acid;15-(6-methyl-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 is Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1.Cc1ccc(B(O)O)cn1.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(Br)cc21.
What is the InChIKey of 15-bromo-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-methyl-3-pyridinyl)boronic acid;15-(6-methyl-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?
The InChIKey is AHSDEKNXQFHAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2.C18H16BrN5O2.C6H8BNO2/c1-16-7-8-18(14-25-16)17-9-10-21-19(13-17)24(31)28-22-6-4-5-20(27-22)23-29-26-15-30(23)11-2-3-12-32-21;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;1-5-2-3-6(4-8-5)7(9)10/h4-10,13-15H,2-3,11-12H2,1H3,(H,27,28,31);3-7,10-11H,1-2,8-9H2,(H,21,22,25);2-4,9-10H,1H3.
What are the key properties of 15-bromo-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-methyl-3-pyridinyl)boronic acid;15-(6-methyl-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-bromo-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-methyl-3-pyridinyl)boronic acid;15-(6-methyl-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 has a molecular weight of 977.69 g/mol, XLogP of 6.73, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-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-methyl-3-pyridinyl)boronic acid;15-(6-methyl-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 is sourced from PubChem (CID 157118750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).