15-fluoro-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C13H9F2N5 — CID 11708847

IUPAC15-fluoro-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESFCc1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2
InChIInChI=1S/C13H9F2N5/c14-4-10-12-5-20-13(16-6-18-20)9-3-8(15)1-2-11(9)19(12)7-17-10/h1-3,6-7H,4-5H2
InChIKeyVQEIWKQLJHDDCK-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.10
Rot. Bonds1

About 15-fluoro-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

15-fluoro-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 11708847) has the molecular formula C13H9F2N5 and a molecular weight of 273.25 g/mol. Its IUPAC name is 15-fluoro-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name15-fluoro-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID11708847
Molecular FormulaC13H9F2N5
Molecular Weight273.25 g/mol
Exact Mass273.08
IUPAC Name15-fluoro-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESFCc1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2
InChIInChI=1S/C13H9F2N5/c14-4-10-12-5-20-13(16-6-18-20)9-3-8(15)1-2-11(9)19(12)7-17-10/h1-3,6-7H,4-5H2
InChIKeyVQEIWKQLJHDDCK-UHFFFAOYSA-N
XLogP2.10
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-fluoro-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 15-fluoro-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 11708847) is 15-fluoro-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 15-fluoro-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 15-fluoro-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is FCc1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2.
What is the InChIKey of 15-fluoro-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is VQEIWKQLJHDDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N5/c14-4-10-12-5-20-13(16-6-18-20)9-3-8(15)1-2-11(9)19(12)7-17-10/h1-3,6-7H,4-5H2.
What are the key properties of 15-fluoro-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
15-fluoro-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 273.25 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 11708847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).