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

C15H12F3N5 — CID 11587778

IUPAC5-(1,1-difluoropropyl)-15-fluoro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCCC(F)(F)c1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2
InChIInChI=1S/C15H12F3N5/c1-2-15(17,18)13-12-6-23-14(19-7-21-23)10-5-9(16)3-4-11(10)22(12)8-20-13/h3-5,7-8H,2,6H2,1H3
InChIKeyJFONUHWYOVYDJT-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.13
Rot. Bonds2

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

5-(1,1-difluoropropyl)-15-fluoro-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 11587778) has the molecular formula C15H12F3N5 and a molecular weight of 319.29 g/mol. Its IUPAC name is 5-(1,1-difluoropropyl)-15-fluoro-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 Name5-(1,1-difluoropropyl)-15-fluoro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID11587778
Molecular FormulaC15H12F3N5
Molecular Weight319.29 g/mol
Exact Mass319.10
IUPAC Name5-(1,1-difluoropropyl)-15-fluoro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCCC(F)(F)c1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2
InChIInChI=1S/C15H12F3N5/c1-2-15(17,18)13-12-6-23-14(19-7-21-23)10-5-9(16)3-4-11(10)22(12)8-20-13/h3-5,7-8H,2,6H2,1H3
InChIKeyJFONUHWYOVYDJT-UHFFFAOYSA-N
XLogP3.13
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(1,1-difluoropropyl)-15-fluoro-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 5-(1,1-difluoropropyl)-15-fluoro-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 5-(1,1-difluoropropyl)-15-fluoro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 11587778) is 5-(1,1-difluoropropyl)-15-fluoro-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 5-(1,1-difluoropropyl)-15-fluoro-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 5-(1,1-difluoropropyl)-15-fluoro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is CCC(F)(F)c1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2.
What is the InChIKey of 5-(1,1-difluoropropyl)-15-fluoro-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 JFONUHWYOVYDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5/c1-2-15(17,18)13-12-6-23-14(19-7-21-23)10-5-9(16)3-4-11(10)22(12)8-20-13/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 5-(1,1-difluoropropyl)-15-fluoro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
5-(1,1-difluoropropyl)-15-fluoro-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 319.29 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoropropyl)-15-fluoro-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 11587778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).