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;(1-methylindazol-5-yl)boronic acid;15-(1-methylindazol-5-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

C52H48BIN14O6 — CID 158358671

IUPAC15-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;(1-methylindazol-5-yl)boronic acid;15-(1-methylindazol-5-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
SMILESCn1ncc2cc(-c3ccc4c(c3)C(=O)Nc3cccc(n3)-c3nncn3CCCCO4)ccc21.Cn1ncc2cc(B(O)O)ccc21.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(I)cc21
InChIInChI=1S/C26H23N7O2.C18H16IN5O2.C8H9BN2O2/c1-32-22-9-7-17(13-19(22)15-28-32)18-8-10-23-20(14-18)26(34)30-24-6-4-5-21(29-24)25-31-27-16-33(25)11-2-3-12-35-23;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;1-11-8-3-2-7(9(12)13)4-6(8)5-10-11/h4-10,13-16H,2-3,11-12H2,1H3,(H,29,30,34);3-7,10-11H,1-2,8-9H2,(H,21,22,25);2-5,12-13H,1H3
InChIKeyGTERXBNNBHKCCO-UHFFFAOYSA-N
MW1102.76 g/mol
LogP6.94
Rot. Bonds2

About 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;(1-methylindazol-5-yl)boronic acid;15-(1-methylindazol-5-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

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;(1-methylindazol-5-yl)boronic acid;15-(1-methylindazol-5-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 158358671) has the molecular formula C52H48BIN14O6 and a molecular weight of 1102.76 g/mol. Its IUPAC name is 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;(1-methylindazol-5-yl)boronic acid;15-(1-methylindazol-5-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 Name15-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;(1-methylindazol-5-yl)boronic acid;15-(1-methylindazol-5-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 CID158358671
Molecular FormulaC52H48BIN14O6
Molecular Weight1102.76 g/mol
Exact Mass1102.30
IUPAC Name15-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;(1-methylindazol-5-yl)boronic acid;15-(1-methylindazol-5-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
SMILESCn1ncc2cc(-c3ccc4c(c3)C(=O)Nc3cccc(n3)-c3nncn3CCCCO4)ccc21.Cn1ncc2cc(B(O)O)ccc21.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(I)cc21
InChIInChI=1S/C26H23N7O2.C18H16IN5O2.C8H9BN2O2/c1-32-22-9-7-17(13-19(22)15-28-32)18-8-10-23-20(14-18)26(34)30-24-6-4-5-21(29-24)25-31-27-16-33(25)11-2-3-12-35-23;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;1-11-8-3-2-7(9(12)13)4-6(8)5-10-11/h4-10,13-16H,2-3,11-12H2,1H3,(H,29,30,34);3-7,10-11H,1-2,8-9H2,(H,21,22,25);2-5,12-13H,1H3
InChIKeyGTERXBNNBHKCCO-UHFFFAOYSA-N
XLogP6.94
TPSA239.96 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.76
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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;(1-methylindazol-5-yl)boronic acid;15-(1-methylindazol-5-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 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
US11168095, Example 64
CID 142411798
US11168095, Example 115
CID 142411881
US11168095, Example 63
CID 142411931
US11168095, Example 179
CID 142411953
US11168095, Example 178
CID 142411995
US11168095, Example 65
CID 142412049
US11168095, Example 114
CID 142412060
US11168095, Example 130
CID 148210622
US11168095, Example 62
CID 153284391

Frequently Asked Questions

What is the IUPAC name of 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;(1-methylindazol-5-yl)boronic acid;15-(1-methylindazol-5-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 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;(1-methylindazol-5-yl)boronic acid;15-(1-methylindazol-5-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 158358671) is 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;(1-methylindazol-5-yl)boronic acid;15-(1-methylindazol-5-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 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;(1-methylindazol-5-yl)boronic acid;15-(1-methylindazol-5-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 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;(1-methylindazol-5-yl)boronic acid;15-(1-methylindazol-5-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 Cn1ncc2cc(-c3ccc4c(c3)C(=O)Nc3cccc(n3)-c3nncn3CCCCO4)ccc21.Cn1ncc2cc(B(O)O)ccc21.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(I)cc21.
What is the InChIKey of 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;(1-methylindazol-5-yl)boronic acid;15-(1-methylindazol-5-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 GTERXBNNBHKCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O2.C18H16IN5O2.C8H9BN2O2/c1-32-22-9-7-17(13-19(22)15-28-32)18-8-10-23-20(14-18)26(34)30-24-6-4-5-21(29-24)25-31-27-16-33(25)11-2-3-12-35-23;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;1-11-8-3-2-7(9(12)13)4-6(8)5-10-11/h4-10,13-16H,2-3,11-12H2,1H3,(H,29,30,34);3-7,10-11H,1-2,8-9H2,(H,21,22,25);2-5,12-13H,1H3.
What are the key properties of 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;(1-methylindazol-5-yl)boronic acid;15-(1-methylindazol-5-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?
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;(1-methylindazol-5-yl)boronic acid;15-(1-methylindazol-5-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 1102.76 g/mol, XLogP of 6.94, 2 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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;(1-methylindazol-5-yl)boronic acid;15-(1-methylindazol-5-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 158358671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).