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;5-methyl-1H-imidazole;15-(4-methylimidazol-1-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

C44H43IN14O4 — CID 158445068

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;5-methyl-1H-imidazole;15-(4-methylimidazol-1-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
SMILESCc1cn(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1.Cc1cnc[nH]1.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(I)cc21
InChIInChI=1S/C22H21N7O2.C18H16IN5O2.C4H6N2/c1-15-12-29(13-23-15)16-7-8-19-17(11-16)22(30)26-20-6-4-5-18(25-20)21-27-24-14-28(21)9-2-3-10-31-19;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;1-4-2-5-3-6-4/h4-8,11-14H,2-3,9-10H2,1H3,(H,25,26,30);3-7,10-11H,1-2,8-9H2,(H,21,22,25);2-3H,1H3,(H,5,6)
InChIKeyHDHFFZLOBYQBJT-UHFFFAOYSA-N
MW958.83 g/mol
LogP7.35
Rot. Bonds1

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;5-methyl-1H-imidazole;15-(4-methylimidazol-1-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;5-methyl-1H-imidazole;15-(4-methylimidazol-1-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 158445068) has the molecular formula C44H43IN14O4 and a molecular weight of 958.83 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;5-methyl-1H-imidazole;15-(4-methylimidazol-1-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;5-methyl-1H-imidazole;15-(4-methylimidazol-1-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 CID158445068
Molecular FormulaC44H43IN14O4
Molecular Weight958.83 g/mol
Exact Mass958.26
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;5-methyl-1H-imidazole;15-(4-methylimidazol-1-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
SMILESCc1cn(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1.Cc1cnc[nH]1.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(I)cc21
InChIInChI=1S/C22H21N7O2.C18H16IN5O2.C4H6N2/c1-15-12-29(13-23-15)16-7-8-19-17(11-16)22(30)26-20-6-4-5-18(25-20)21-27-24-14-28(21)9-2-3-10-31-19;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;1-4-2-5-3-6-4/h4-8,11-14H,2-3,9-10H2,1H3,(H,25,26,30);3-7,10-11H,1-2,8-9H2,(H,21,22,25);2-3H,1H3,(H,5,6)
InChIKeyHDHFFZLOBYQBJT-UHFFFAOYSA-N
XLogP7.35
TPSA210.36 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds1
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.83
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'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;5-methyl-1H-imidazole;15-(4-methylimidazol-1-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-(4-Methylimidazol-1-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 138458386
15-Morpholin-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 138458432
US11168095, Example 42
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US11168095, Example 12
CID 142411819
US11168095, Example 73
CID 142411865
US11168095, Example 113
CID 142411893
US11168095, Example 66
CID 142412009
US11168095, Example 10
CID 142412023
US11168095, Example 11
CID 142412037
7-(4-Cyclopropylimidazol-1-yl)-4-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 166647954
USRE48711, Example 272
CID 117785944
US11034671, Example 61
CID 138458399

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;5-methyl-1H-imidazole;15-(4-methylimidazol-1-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;5-methyl-1H-imidazole;15-(4-methylimidazol-1-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 158445068) 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;5-methyl-1H-imidazole;15-(4-methylimidazol-1-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;5-methyl-1H-imidazole;15-(4-methylimidazol-1-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;5-methyl-1H-imidazole;15-(4-methylimidazol-1-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 Cc1cn(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1.Cc1cnc[nH]1.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;5-methyl-1H-imidazole;15-(4-methylimidazol-1-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 HDHFFZLOBYQBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2.C18H16IN5O2.C4H6N2/c1-15-12-29(13-23-15)16-7-8-19-17(11-16)22(30)26-20-6-4-5-18(25-20)21-27-24-14-28(21)9-2-3-10-31-19;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;1-4-2-5-3-6-4/h4-8,11-14H,2-3,9-10H2,1H3,(H,25,26,30);3-7,10-11H,1-2,8-9H2,(H,21,22,25);2-3H,1H3,(H,5,6).
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;5-methyl-1H-imidazole;15-(4-methylimidazol-1-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;5-methyl-1H-imidazole;15-(4-methylimidazol-1-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 958.83 g/mol, XLogP of 7.35, 1 rotatable bonds, 3 hydrogen bond donors, and 15 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;5-methyl-1H-imidazole;15-(4-methylimidazol-1-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 158445068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).