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

C22H17FN6O — CID 90407782

IUPAC11-[2-(2-fluorophenyl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cnc(NCCc3ccccc3F)nc2n1-c1ccccc1
InChIInChI=1S/C22H17FN6O/c23-18-9-5-4-6-14(18)10-11-24-22-25-12-16-19-17(13-26-28-19)21(30)29(20(16)27-22)15-7-2-1-3-8-15/h1-9,12-13H,10-11H2,(H,26,28)(H,24,25,27)
InChIKeyJJYMMUNWMLOFTO-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.45
Rot. Bonds5

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

11-[2-(2-fluorophenyl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90407782) has the molecular formula C22H17FN6O and a molecular weight of 400.42 g/mol. Its IUPAC name is 11-[2-(2-fluorophenyl)ethylamino]-8-phenyl-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 Name11-[2-(2-fluorophenyl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90407782
Molecular FormulaC22H17FN6O
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC Name11-[2-(2-fluorophenyl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cnc(NCCc3ccccc3F)nc2n1-c1ccccc1
InChIInChI=1S/C22H17FN6O/c23-18-9-5-4-6-14(18)10-11-24-22-25-12-16-19-17(13-26-28-19)21(30)29(20(16)27-22)15-7-2-1-3-8-15/h1-9,12-13H,10-11H2,(H,26,28)(H,24,25,27)
InChIKeyJJYMMUNWMLOFTO-UHFFFAOYSA-N
XLogP3.45
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-[2-(2-fluorophenyl)ethylamino]-8-phenyl-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 11-[2-(2-fluorophenyl)ethylamino]-8-phenyl-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 11-[2-(2-fluorophenyl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90407782) is 11-[2-(2-fluorophenyl)ethylamino]-8-phenyl-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 11-[2-(2-fluorophenyl)ethylamino]-8-phenyl-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 11-[2-(2-fluorophenyl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is O=c1c2cn[nH]c2c2cnc(NCCc3ccccc3F)nc2n1-c1ccccc1.
What is the InChIKey of 11-[2-(2-fluorophenyl)ethylamino]-8-phenyl-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 JJYMMUNWMLOFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O/c23-18-9-5-4-6-14(18)10-11-24-22-25-12-16-19-17(13-26-28-19)21(30)29(20(16)27-22)15-7-2-1-3-8-15/h1-9,12-13H,10-11H2,(H,26,28)(H,24,25,27).
What are the key properties of 11-[2-(2-fluorophenyl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
11-[2-(2-fluorophenyl)ethylamino]-8-phenyl-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 400.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(2-fluorophenyl)ethylamino]-8-phenyl-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 90407782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).