1-(5-ethyl-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 90070606

IUPAC1-(5-ethyl-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
SMILESCCn1nnc2c1-c1ccccc1N(C(C)=O)Cc1ccccc1-2
InChIInChI=1S/C19H18N4O/c1-3-23-19-16-10-6-7-11-17(16)22(13(2)24)12-14-8-4-5-9-15(14)18(19)20-21-23/h4-11H,3,12H2,1-2H3
InChIKeyMWUWRRAFEMOKNP-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.50
Rot. Bonds1

About 1-(5-ethyl-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-ethyl-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 90070606) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-(5-ethyl-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-ethyl-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 CID90070606
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name1-(5-ethyl-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
SMILESCCn1nnc2c1-c1ccccc1N(C(C)=O)Cc1ccccc1-2
InChIInChI=1S/C19H18N4O/c1-3-23-19-16-10-6-7-11-17(16)22(13(2)24)12-14-8-4-5-9-15(14)18(19)20-21-23/h4-11H,3,12H2,1-2H3
InChIKeyMWUWRRAFEMOKNP-UHFFFAOYSA-N
XLogP3.50
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5-ethyl-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-ethyl-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-ethyl-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 90070606) is 1-(5-ethyl-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-ethyl-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-ethyl-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 CCn1nnc2c1-c1ccccc1N(C(C)=O)Cc1ccccc1-2.
What is the InChIKey of 1-(5-ethyl-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 MWUWRRAFEMOKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c1-3-23-19-16-10-6-7-11-17(16)22(13(2)24)12-14-8-4-5-9-15(14)18(19)20-21-23/h4-11H,3,12H2,1-2H3.
What are the key properties of 1-(5-ethyl-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-ethyl-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 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-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 90070606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).