5-(16-iodo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole

C16H12IN7O — CID 130404230

IUPAC5-(16-iodo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2ncn3c2Cc2c(C)nnn2-c2cc(I)ccc2-3)n1
InChIInChI=1S/C16H12IN7O/c1-8-12-6-14-15(16-19-9(2)21-25-16)18-7-23(14)11-4-3-10(17)5-13(11)24(12)22-20-8/h3-5,7H,6H2,1-2H3
InChIKeyQTTLUJIFQGBKOL-UHFFFAOYSA-N
MW445.22 g/mol
LogP2.63
Rot. Bonds1

About 5-(16-iodo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole

5-(16-iodo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole (PubChem CID 130404230) has the molecular formula C16H12IN7O and a molecular weight of 445.22 g/mol. Its IUPAC name is 5-(16-iodo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(16-iodo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole
PubChem CID130404230
Molecular FormulaC16H12IN7O
Molecular Weight445.22 g/mol
Exact Mass445.01
IUPAC Name5-(16-iodo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2ncn3c2Cc2c(C)nnn2-c2cc(I)ccc2-3)n1
InChIInChI=1S/C16H12IN7O/c1-8-12-6-14-15(16-19-9(2)21-25-16)18-7-23(14)11-4-3-10(17)5-13(11)24(12)22-20-8/h3-5,7H,6H2,1-2H3
InChIKeyQTTLUJIFQGBKOL-UHFFFAOYSA-N
XLogP2.63
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.22
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(16-iodo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(16-iodo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-(16-iodo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole (CID 130404230) is 5-(16-iodo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(16-iodo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(16-iodo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole is Cc1noc(-c2ncn3c2Cc2c(C)nnn2-c2cc(I)ccc2-3)n1.
What is the InChIKey of 5-(16-iodo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole?
The InChIKey is QTTLUJIFQGBKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12IN7O/c1-8-12-6-14-15(16-19-9(2)21-25-16)18-7-23(14)11-4-3-10(17)5-13(11)24(12)22-20-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-(16-iodo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole?
5-(16-iodo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole has a molecular weight of 445.22 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(16-iodo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 130404230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).