2,9-diazatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaene

C16H18N2 — CID 102232178

IUPAC2,9-diazatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaene
SMILESc1ccc2c(c1)CCCCNc1ccccc1N2
InChIInChI=1S/C16H18N2/c1-2-9-14-13(7-1)8-5-6-12-17-15-10-3-4-11-16(15)18-14/h1-4,7,9-11,17-18H,5-6,8,12H2
InChIKeyVVDKQFQJLDJEMN-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.18
Rot. Bonds

About 2,9-diazatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaene

2,9-diazatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaene (PubChem CID 102232178) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2,9-diazatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaene.

Molecular Properties

Compound Name2,9-diazatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaene
PubChem CID102232178
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name2,9-diazatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaene
SMILESc1ccc2c(c1)CCCCNc1ccccc1N2
InChIInChI=1S/C16H18N2/c1-2-9-14-13(7-1)8-5-6-12-17-15-10-3-4-11-16(15)18-14/h1-4,7,9-11,17-18H,5-6,8,12H2
InChIKeyVVDKQFQJLDJEMN-UHFFFAOYSA-N
XLogP4.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,9-diazatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaene?
The IUPAC name of 2,9-diazatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaene (CID 102232178) is 2,9-diazatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaene.
What is the SMILES notation for 2,9-diazatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaene?
The canonical SMILES for 2,9-diazatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaene is c1ccc2c(c1)CCCCNc1ccccc1N2.
What is the InChIKey of 2,9-diazatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaene?
The InChIKey is VVDKQFQJLDJEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2/c1-2-9-14-13(7-1)8-5-6-12-17-15-10-3-4-11-16(15)18-14/h1-4,7,9-11,17-18H,5-6,8,12H2.
What are the key properties of 2,9-diazatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaene?
2,9-diazatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaene has a molecular weight of 238.33 g/mol, XLogP of 4.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diazatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaene is sourced from PubChem (CID 102232178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).