5-iodo-8,13-dimethyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one

C13H17IN4O — CID 167192503

IUPAC5-iodo-8,13-dimethyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
SMILESCN1CCN2c3ncc(I)cc3N(C)C(=O)CC2C1
InChIInChI=1S/C13H17IN4O/c1-16-3-4-18-10(8-16)6-12(19)17(2)11-5-9(14)7-15-13(11)18/h5,7,10H,3-4,6,8H2,1-2H3
InChIKeyRZSVTEOEPWIBRJ-UHFFFAOYSA-N
MW372.21 g/mol
LogP1.17
Rot. Bonds

About 5-iodo-8,13-dimethyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one

5-iodo-8,13-dimethyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one (PubChem CID 167192503) has the molecular formula C13H17IN4O and a molecular weight of 372.21 g/mol. Its IUPAC name is 5-iodo-8,13-dimethyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name5-iodo-8,13-dimethyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
PubChem CID167192503
Molecular FormulaC13H17IN4O
Molecular Weight372.21 g/mol
Exact Mass372.04
IUPAC Name5-iodo-8,13-dimethyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
SMILESCN1CCN2c3ncc(I)cc3N(C)C(=O)CC2C1
InChIInChI=1S/C13H17IN4O/c1-16-3-4-18-10(8-16)6-12(19)17(2)11-5-9(14)7-15-13(11)18/h5,7,10H,3-4,6,8H2,1-2H3
InChIKeyRZSVTEOEPWIBRJ-UHFFFAOYSA-N
XLogP1.17
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-8,13-dimethyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one?
The IUPAC name of 5-iodo-8,13-dimethyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one (CID 167192503) is 5-iodo-8,13-dimethyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one.
What is the SMILES notation for 5-iodo-8,13-dimethyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one?
The canonical SMILES for 5-iodo-8,13-dimethyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one is CN1CCN2c3ncc(I)cc3N(C)C(=O)CC2C1.
What is the InChIKey of 5-iodo-8,13-dimethyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one?
The InChIKey is RZSVTEOEPWIBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN4O/c1-16-3-4-18-10(8-16)6-12(19)17(2)11-5-9(14)7-15-13(11)18/h5,7,10H,3-4,6,8H2,1-2H3.
What are the key properties of 5-iodo-8,13-dimethyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one?
5-iodo-8,13-dimethyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one has a molecular weight of 372.21 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-8,13-dimethyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 167192503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).