13-fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one

C13H8FN3O — CID 10198663

IUPAC13-fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one
SMILESO=c1[nH]c2c(n3ccnc13)Cc1cc(F)ccc1-2
InChIInChI=1S/C13H8FN3O/c14-8-1-2-9-7(5-8)6-10-11(9)16-13(18)12-15-3-4-17(10)12/h1-5H,6H2,(H,16,18)
InChIKeyYPWUKJZDQGKQAW-UHFFFAOYSA-N
MW241.22 g/mol
LogP1.73
Rot. Bonds

About 13-fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one

13-fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one (PubChem CID 10198663) has the molecular formula C13H8FN3O and a molecular weight of 241.22 g/mol. Its IUPAC name is 13-fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one.

Molecular Properties

Compound Name13-fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one
PubChem CID10198663
Molecular FormulaC13H8FN3O
Molecular Weight241.22 g/mol
Exact Mass241.07
IUPAC Name13-fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one
SMILESO=c1[nH]c2c(n3ccnc13)Cc1cc(F)ccc1-2
InChIInChI=1S/C13H8FN3O/c14-8-1-2-9-7(5-8)6-10-11(9)16-13(18)12-15-3-4-17(10)12/h1-5H,6H2,(H,16,18)
InChIKeyYPWUKJZDQGKQAW-UHFFFAOYSA-N
XLogP1.73
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one?
The IUPAC name of 13-fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one (CID 10198663) is 13-fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one.
What is the SMILES notation for 13-fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one?
The canonical SMILES for 13-fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one is O=c1[nH]c2c(n3ccnc13)Cc1cc(F)ccc1-2.
What is the InChIKey of 13-fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one?
The InChIKey is YPWUKJZDQGKQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O/c14-8-1-2-9-7(5-8)6-10-11(9)16-13(18)12-15-3-4-17(10)12/h1-5H,6H2,(H,16,18).
What are the key properties of 13-fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one?
13-fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one has a molecular weight of 241.22 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one is sourced from PubChem (CID 10198663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).