2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-3,5,9,11,16,18-hexaene

C17H18N2 — CID 54266776

IUPAC2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-3,5,9,11,16,18-hexaene
SMILESC1=CC2CC3C=CC=CC3N3C=CN=CC3C2C=C1
InChIInChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-10,12-17H,11H2
InChIKeyRHHISXJIOCJJMC-UHFFFAOYSA-N
MW250.35 g/mol
LogP3.09
Rot. Bonds

About 2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-3,5,9,11,16,18-hexaene

2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-3,5,9,11,16,18-hexaene (PubChem CID 54266776) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-3,5,9,11,16,18-hexaene.

Molecular Properties

Compound Name2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-3,5,9,11,16,18-hexaene
PubChem CID54266776
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-3,5,9,11,16,18-hexaene
SMILESC1=CC2CC3C=CC=CC3N3C=CN=CC3C2C=C1
InChIInChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-10,12-17H,11H2
InChIKeyRHHISXJIOCJJMC-UHFFFAOYSA-N
XLogP3.09
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-3,5,9,11,16,18-hexaene?
The IUPAC name of 2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-3,5,9,11,16,18-hexaene (CID 54266776) is 2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-3,5,9,11,16,18-hexaene.
What is the SMILES notation for 2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-3,5,9,11,16,18-hexaene?
The canonical SMILES for 2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-3,5,9,11,16,18-hexaene is C1=CC2CC3C=CC=CC3N3C=CN=CC3C2C=C1.
What is the InChIKey of 2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-3,5,9,11,16,18-hexaene?
The InChIKey is RHHISXJIOCJJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-10,12-17H,11H2.
What are the key properties of 2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-3,5,9,11,16,18-hexaene?
2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-3,5,9,11,16,18-hexaene has a molecular weight of 250.35 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-3,5,9,11,16,18-hexaene is sourced from PubChem (CID 54266776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).