1,11-diazatetracyclo[13.2.2.04,12.05,10]nonadeca-2,4,6,8,10,12,14-heptaene

C17H16N2 — CID 54020179

IUPAC1,11-diazatetracyclo[13.2.2.04,12.05,10]nonadeca-2,4,6,8,10,12,14-heptaene
SMILESC1=CN2CCC(=CC=C3N=c4ccccc4=C13)CC2
InChIInChI=1S/C17H16N2/c1-2-4-16-14(3-1)15-9-12-19-10-7-13(8-11-19)5-6-17(15)18-16/h1-6,9,12H,7-8,10-11H2
InChIKeyKYJMGDRWRARICK-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.90
Rot. Bonds

About 1,11-diazatetracyclo[13.2.2.04,12.05,10]nonadeca-2,4,6,8,10,12,14-heptaene

1,11-diazatetracyclo[13.2.2.04,12.05,10]nonadeca-2,4,6,8,10,12,14-heptaene (PubChem CID 54020179) has the molecular formula C17H16N2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1,11-diazatetracyclo[13.2.2.04,12.05,10]nonadeca-2,4,6,8,10,12,14-heptaene.

Molecular Properties

Compound Name1,11-diazatetracyclo[13.2.2.04,12.05,10]nonadeca-2,4,6,8,10,12,14-heptaene
PubChem CID54020179
Molecular FormulaC17H16N2
Molecular Weight248.33 g/mol
Exact Mass248.13
IUPAC Name1,11-diazatetracyclo[13.2.2.04,12.05,10]nonadeca-2,4,6,8,10,12,14-heptaene
SMILESC1=CN2CCC(=CC=C3N=c4ccccc4=C13)CC2
InChIInChI=1S/C17H16N2/c1-2-4-16-14(3-1)15-9-12-19-10-7-13(8-11-19)5-6-17(15)18-16/h1-6,9,12H,7-8,10-11H2
InChIKeyKYJMGDRWRARICK-UHFFFAOYSA-N
XLogP1.90
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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beta-Carbolinoindolizine
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CID 160676935

Frequently Asked Questions

What is the IUPAC name of 1,11-diazatetracyclo[13.2.2.04,12.05,10]nonadeca-2,4,6,8,10,12,14-heptaene?
The IUPAC name of 1,11-diazatetracyclo[13.2.2.04,12.05,10]nonadeca-2,4,6,8,10,12,14-heptaene (CID 54020179) is 1,11-diazatetracyclo[13.2.2.04,12.05,10]nonadeca-2,4,6,8,10,12,14-heptaene.
What is the SMILES notation for 1,11-diazatetracyclo[13.2.2.04,12.05,10]nonadeca-2,4,6,8,10,12,14-heptaene?
The canonical SMILES for 1,11-diazatetracyclo[13.2.2.04,12.05,10]nonadeca-2,4,6,8,10,12,14-heptaene is C1=CN2CCC(=CC=C3N=c4ccccc4=C13)CC2.
What is the InChIKey of 1,11-diazatetracyclo[13.2.2.04,12.05,10]nonadeca-2,4,6,8,10,12,14-heptaene?
The InChIKey is KYJMGDRWRARICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2/c1-2-4-16-14(3-1)15-9-12-19-10-7-13(8-11-19)5-6-17(15)18-16/h1-6,9,12H,7-8,10-11H2.
What are the key properties of 1,11-diazatetracyclo[13.2.2.04,12.05,10]nonadeca-2,4,6,8,10,12,14-heptaene?
1,11-diazatetracyclo[13.2.2.04,12.05,10]nonadeca-2,4,6,8,10,12,14-heptaene has a molecular weight of 248.33 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-diazatetracyclo[13.2.2.04,12.05,10]nonadeca-2,4,6,8,10,12,14-heptaene is sourced from PubChem (CID 54020179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).