5,7,12,20-tetrazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3,5,7,9,11,13,15,17,19-decaene

C16H8N4 — CID 146295519

IUPAC5,7,12,20-tetrazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3,5,7,9,11,13,15,17,19-decaene
SMILESC1=Nc2c(ccc3nc4c(cc23)N=c2ccccc2=4)=N1
InChIInChI=1S/C16H8N4/c1-2-4-11-9(3-1)16-14(19-11)7-10-12(20-16)5-6-13-15(10)18-8-17-13/h1-8H
InChIKeyPTQJQGHBTDQJEK-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.08
Rot. Bonds

About 5,7,12,20-tetrazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3,5,7,9,11,13,15,17,19-decaene

5,7,12,20-tetrazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3,5,7,9,11,13,15,17,19-decaene (PubChem CID 146295519) has the molecular formula C16H8N4 and a molecular weight of 256.27 g/mol. Its IUPAC name is 5,7,12,20-tetrazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3,5,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name5,7,12,20-tetrazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3,5,7,9,11,13,15,17,19-decaene
PubChem CID146295519
Molecular FormulaC16H8N4
Molecular Weight256.27 g/mol
Exact Mass256.07
IUPAC Name5,7,12,20-tetrazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3,5,7,9,11,13,15,17,19-decaene
SMILESC1=Nc2c(ccc3nc4c(cc23)N=c2ccccc2=4)=N1
InChIInChI=1S/C16H8N4/c1-2-4-11-9(3-1)16-14(19-11)7-10-12(20-16)5-6-13-15(10)18-8-17-13/h1-8H
InChIKeyPTQJQGHBTDQJEK-UHFFFAOYSA-N
XLogP2.08
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7,12,20-tetrazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3,5,7,9,11,13,15,17,19-decaene?
The IUPAC name of 5,7,12,20-tetrazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3,5,7,9,11,13,15,17,19-decaene (CID 146295519) is 5,7,12,20-tetrazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3,5,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for 5,7,12,20-tetrazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3,5,7,9,11,13,15,17,19-decaene?
The canonical SMILES for 5,7,12,20-tetrazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3,5,7,9,11,13,15,17,19-decaene is C1=Nc2c(ccc3nc4c(cc23)N=c2ccccc2=4)=N1.
What is the InChIKey of 5,7,12,20-tetrazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3,5,7,9,11,13,15,17,19-decaene?
The InChIKey is PTQJQGHBTDQJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N4/c1-2-4-11-9(3-1)16-14(19-11)7-10-12(20-16)5-6-13-15(10)18-8-17-13/h1-8H.
What are the key properties of 5,7,12,20-tetrazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3,5,7,9,11,13,15,17,19-decaene?
5,7,12,20-tetrazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3,5,7,9,11,13,15,17,19-decaene has a molecular weight of 256.27 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,12,20-tetrazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3,5,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 146295519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).