8-[3-(4-fluorophenyl)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

C27H19FN6O2 — CID 90407899

IUPAC8-[3-(4-fluorophenyl)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)cc5)c4)c3n2)cc1
InChIInChI=1S/C27H19FN6O2/c1-36-21-11-9-19(10-12-21)31-27-29-14-22-24-23(15-30-33-24)26(35)34(25(22)32-27)20-4-2-3-17(13-20)16-5-7-18(28)8-6-16/h2-15H,1H3,(H,30,33)(H,29,31,32)
InChIKeyQTDQEXDGTSUOGA-UHFFFAOYSA-N
MW478.49 g/mol
LogP5.22
Rot. Bonds5

About 8-[3-(4-fluorophenyl)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-fluorophenyl)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 90407899) has the molecular formula C27H19FN6O2 and a molecular weight of 478.49 g/mol. Its IUPAC name is 8-[3-(4-fluorophenyl)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-fluorophenyl)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 CID90407899
Molecular FormulaC27H19FN6O2
Molecular Weight478.49 g/mol
Exact Mass478.16
IUPAC Name8-[3-(4-fluorophenyl)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)cc5)c4)c3n2)cc1
InChIInChI=1S/C27H19FN6O2/c1-36-21-11-9-19(10-12-21)31-27-29-14-22-24-23(15-30-33-24)26(35)34(25(22)32-27)20-4-2-3-17(13-20)16-5-7-18(28)8-6-16/h2-15H,1H3,(H,30,33)(H,29,31,32)
InChIKeyQTDQEXDGTSUOGA-UHFFFAOYSA-N
XLogP5.22
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[3-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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 90407899) is 8-[3-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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)cc5)c4)c3n2)cc1.
What is the InChIKey of 8-[3-(4-fluorophenyl)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 QTDQEXDGTSUOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN6O2/c1-36-21-11-9-19(10-12-21)31-27-29-14-22-24-23(15-30-33-24)26(35)34(25(22)32-27)20-4-2-3-17(13-20)16-5-7-18(28)8-6-16/h2-15H,1H3,(H,30,33)(H,29,31,32).
What are the key properties of 8-[3-(4-fluorophenyl)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-fluorophenyl)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 478.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-fluorophenyl)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 90407899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).