1-(5,11-dimethyl-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

C19H18N4O — CID 90147004

IUPAC1-(5,11-dimethyl-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(C)c2-c2cccc(C)c21
InChIInChI=1S/C19H18N4O/c1-12-7-6-10-16-18(12)23(13(2)24)11-14-8-4-5-9-15(14)17-19(16)22(3)21-20-17/h4-10H,11H2,1-3H3
InChIKeyFFQFZYNPHQXMNE-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.32
Rot. Bonds

About 1-(5,11-dimethyl-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-(5,11-dimethyl-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 90147004) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-(5,11-dimethyl-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-(5,11-dimethyl-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 CID90147004
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name1-(5,11-dimethyl-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(C)c2-c2cccc(C)c21
InChIInChI=1S/C19H18N4O/c1-12-7-6-10-16-18(12)23(13(2)24)11-14-8-4-5-9-15(14)17-19(16)22(3)21-20-17/h4-10H,11H2,1-3H3
InChIKeyFFQFZYNPHQXMNE-UHFFFAOYSA-N
XLogP3.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5,11-dimethyl-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-(5,11-dimethyl-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-(5,11-dimethyl-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 90147004) is 1-(5,11-dimethyl-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-(5,11-dimethyl-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-(5,11-dimethyl-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(C)c2-c2cccc(C)c21.
What is the InChIKey of 1-(5,11-dimethyl-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 FFQFZYNPHQXMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c1-12-7-6-10-16-18(12)23(13(2)24)11-14-8-4-5-9-15(14)17-19(16)22(3)21-20-17/h4-10H,11H2,1-3H3.
What are the key properties of 1-(5,11-dimethyl-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-(5,11-dimethyl-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 318.38 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,11-dimethyl-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 90147004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).