1-(5-iodo-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone

C17H13IN4O — CID 90338703

IUPAC1-(5-iodo-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone
SMILESCC(=O)N1Cc2ccccc2-c2nnn(I)c2-c2ccccc21
InChIInChI=1S/C17H13IN4O/c1-11(23)21-10-12-6-2-3-7-13(12)16-17(22(18)20-19-16)14-8-4-5-9-15(14)21/h2-9H,10H2,1H3
InChIKeyKTMWBKAOOOCTNX-UHFFFAOYSA-N
MW416.22 g/mol
LogP3.68
Rot. Bonds

About 1-(5-iodo-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone

1-(5-iodo-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone (PubChem CID 90338703) has the molecular formula C17H13IN4O and a molecular weight of 416.22 g/mol. Its IUPAC name is 1-(5-iodo-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone.

Molecular Properties

Compound Name1-(5-iodo-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone
PubChem CID90338703
Molecular FormulaC17H13IN4O
Molecular Weight416.22 g/mol
Exact Mass416.01
IUPAC Name1-(5-iodo-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone
SMILESCC(=O)N1Cc2ccccc2-c2nnn(I)c2-c2ccccc21
InChIInChI=1S/C17H13IN4O/c1-11(23)21-10-12-6-2-3-7-13(12)16-17(22(18)20-19-16)14-8-4-5-9-15(14)21/h2-9H,10H2,1H3
InChIKeyKTMWBKAOOOCTNX-UHFFFAOYSA-N
XLogP3.68
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-iodo-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-iodo-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone?
The IUPAC name of 1-(5-iodo-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone (CID 90338703) is 1-(5-iodo-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone.
What is the SMILES notation for 1-(5-iodo-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone?
The canonical SMILES for 1-(5-iodo-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone is CC(=O)N1Cc2ccccc2-c2nnn(I)c2-c2ccccc21.
What is the InChIKey of 1-(5-iodo-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone?
The InChIKey is KTMWBKAOOOCTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN4O/c1-11(23)21-10-12-6-2-3-7-13(12)16-17(22(18)20-19-16)14-8-4-5-9-15(14)21/h2-9H,10H2,1H3.
What are the key properties of 1-(5-iodo-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone?
1-(5-iodo-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone has a molecular weight of 416.22 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone is sourced from PubChem (CID 90338703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).