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;hydrochloride

C13H9ClFN3O — CID 18918168

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;hydrochloride
SMILESCl.O=c1[nH]c2c(n3ccnc13)Cc1cc(F)ccc1-2
InChIInChI=1S/C13H8FN3O.ClH/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);1H
InChIKeyBORYZABYOZBRGX-UHFFFAOYSA-N
MW277.69 g/mol
LogP2.15
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;hydrochloride

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;hydrochloride (PubChem CID 18918168) has the molecular formula C13H9ClFN3O and a molecular weight of 277.69 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;hydrochloride.

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;hydrochloride
PubChem CID18918168
Molecular FormulaC13H9ClFN3O
Molecular Weight277.69 g/mol
Exact Mass277.04
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;hydrochloride
SMILESCl.O=c1[nH]c2c(n3ccnc13)Cc1cc(F)ccc1-2
InChIInChI=1S/C13H8FN3O.ClH/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);1H
InChIKeyBORYZABYOZBRGX-UHFFFAOYSA-N
XLogP2.15
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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;hydrochloride with MolForge

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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;hydrochloride?
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;hydrochloride (CID 18918168) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is BORYZABYOZBRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O.ClH/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);1H.
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;hydrochloride?
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;hydrochloride has a molecular weight of 277.69 g/mol, XLogP of 2.15, 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;hydrochloride is sourced from PubChem (CID 18918168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).