8-[3-(4-fluoro-2-methylphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C28H21FN6O2 — CID 90408805

IUPAC8-[3-(4-fluoro-2-methylphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCOc1ccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4cccc(-c5ccc(F)cc5C)c4)c3n2)cc1
InChIInChI=1S/C28H21FN6O2/c1-16-12-18(29)6-11-22(16)17-4-3-5-20(13-17)35-26-23(25-24(27(35)36)15-31-34-25)14-30-28(33-26)32-19-7-9-21(37-2)10-8-19/h3-15H,1-2H3,(H,31,34)(H,30,32,33)
InChIKeyZRNFQMALEVFOMK-UHFFFAOYSA-N
MW492.51 g/mol
LogP5.52
Rot. Bonds5

About 8-[3-(4-fluoro-2-methylphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

8-[3-(4-fluoro-2-methylphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90408805) has the molecular formula C28H21FN6O2 and a molecular weight of 492.51 g/mol. Its IUPAC name is 8-[3-(4-fluoro-2-methylphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name8-[3-(4-fluoro-2-methylphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90408805
Molecular FormulaC28H21FN6O2
Molecular Weight492.51 g/mol
Exact Mass492.17
IUPAC Name8-[3-(4-fluoro-2-methylphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCOc1ccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4cccc(-c5ccc(F)cc5C)c4)c3n2)cc1
InChIInChI=1S/C28H21FN6O2/c1-16-12-18(29)6-11-22(16)17-4-3-5-20(13-17)35-26-23(25-24(27(35)36)15-31-34-25)14-30-28(33-26)32-19-7-9-21(37-2)10-8-19/h3-15H,1-2H3,(H,31,34)(H,30,32,33)
InChIKeyZRNFQMALEVFOMK-UHFFFAOYSA-N
XLogP5.52
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[3-(4-fluoro-2-methylphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-fluoro-2-methylphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 8-[3-(4-fluoro-2-methylphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90408805) is 8-[3-(4-fluoro-2-methylphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 8-[3-(4-fluoro-2-methylphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 8-[3-(4-fluoro-2-methylphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is COc1ccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4cccc(-c5ccc(F)cc5C)c4)c3n2)cc1.
What is the InChIKey of 8-[3-(4-fluoro-2-methylphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is ZRNFQMALEVFOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O2/c1-16-12-18(29)6-11-22(16)17-4-3-5-20(13-17)35-26-23(25-24(27(35)36)15-31-34-25)14-30-28(33-26)32-19-7-9-21(37-2)10-8-19/h3-15H,1-2H3,(H,31,34)(H,30,32,33).
What are the key properties of 8-[3-(4-fluoro-2-methylphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
8-[3-(4-fluoro-2-methylphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 492.51 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-fluoro-2-methylphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90408805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).