4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene

C20H14FN5 — CID 66886628

IUPAC4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
SMILESCc1cc(F)ccc1-c1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2
InChIInChI=1S/C20H14FN5/c1-11-9-12(21)4-5-13(11)20-25-17-14-6-8-22-10-16(14)24-19-15(18(17)26-20)3-2-7-23-19/h2-10H,1H3,(H,23,24)(H,25,26)
InChIKeyGFKYORDPMHYMSS-UHFFFAOYSA-N
MW343.37 g/mol
LogP4.71
Rot. Bonds1

About 4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene

4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene (PubChem CID 66886628) has the molecular formula C20H14FN5 and a molecular weight of 343.37 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
PubChem CID66886628
Molecular FormulaC20H14FN5
Molecular Weight343.37 g/mol
Exact Mass343.12
IUPAC Name4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
SMILESCc1cc(F)ccc1-c1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2
InChIInChI=1S/C20H14FN5/c1-11-9-12(21)4-5-13(11)20-25-17-14-6-8-22-10-16(14)24-19-15(18(17)26-20)3-2-7-23-19/h2-10H,1H3,(H,23,24)(H,25,26)
InChIKeyGFKYORDPMHYMSS-UHFFFAOYSA-N
XLogP4.71
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene (CID 66886628) is 4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene is Cc1cc(F)ccc1-c1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The InChIKey is GFKYORDPMHYMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5/c1-11-9-12(21)4-5-13(11)20-25-17-14-6-8-22-10-16(14)24-19-15(18(17)26-20)3-2-7-23-19/h2-10H,1H3,(H,23,24)(H,25,26).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene has a molecular weight of 343.37 g/mol, XLogP of 4.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene is sourced from PubChem (CID 66886628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).