6-imidazol-1-yl-5-iodo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

C18H16IN3O2 — CID 15716569

IUPAC6-imidazol-1-yl-5-iodo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESO=c1oc2c3c4c(cc2c(-n2ccnc2)c1I)CCCN4CCC3
InChIInChI=1S/C18H16IN3O2/c19-14-16(22-8-5-20-10-22)13-9-11-3-1-6-21-7-2-4-12(15(11)21)17(13)24-18(14)23/h5,8-10H,1-4,6-7H2
InChIKeyMLPRDHFGFJQIFZ-UHFFFAOYSA-N
MW433.25 g/mol
LogP3.28
Rot. Bonds1

About 6-imidazol-1-yl-5-iodo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

6-imidazol-1-yl-5-iodo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (PubChem CID 15716569) has the molecular formula C18H16IN3O2 and a molecular weight of 433.25 g/mol. Its IUPAC name is 6-imidazol-1-yl-5-iodo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.

Molecular Properties

Compound Name6-imidazol-1-yl-5-iodo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
PubChem CID15716569
Molecular FormulaC18H16IN3O2
Molecular Weight433.25 g/mol
Exact Mass433.03
IUPAC Name6-imidazol-1-yl-5-iodo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESO=c1oc2c3c4c(cc2c(-n2ccnc2)c1I)CCCN4CCC3
InChIInChI=1S/C18H16IN3O2/c19-14-16(22-8-5-20-10-22)13-9-11-3-1-6-21-7-2-4-12(15(11)21)17(13)24-18(14)23/h5,8-10H,1-4,6-7H2
InChIKeyMLPRDHFGFJQIFZ-UHFFFAOYSA-N
XLogP3.28
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-imidazol-1-yl-5-iodo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The IUPAC name of 6-imidazol-1-yl-5-iodo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (CID 15716569) is 6-imidazol-1-yl-5-iodo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.
What is the SMILES notation for 6-imidazol-1-yl-5-iodo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The canonical SMILES for 6-imidazol-1-yl-5-iodo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is O=c1oc2c3c4c(cc2c(-n2ccnc2)c1I)CCCN4CCC3.
What is the InChIKey of 6-imidazol-1-yl-5-iodo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The InChIKey is MLPRDHFGFJQIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O2/c19-14-16(22-8-5-20-10-22)13-9-11-3-1-6-21-7-2-4-12(15(11)21)17(13)24-18(14)23/h5,8-10H,1-4,6-7H2.
What are the key properties of 6-imidazol-1-yl-5-iodo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
6-imidazol-1-yl-5-iodo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one has a molecular weight of 433.25 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imidazol-1-yl-5-iodo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is sourced from PubChem (CID 15716569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).