2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C25H23FN4O — CID 20577032

IUPAC2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(CNCCc4ccc(F)cc4)cc3)nc3cccc1c32
InChIInChI=1S/C25H23FN4O/c26-20-10-6-17(7-11-20)12-13-27-16-18-4-8-19(9-5-18)24-29-22-3-1-2-21-23(22)30(24)15-14-28-25(21)31/h1-11,27H,12-16H2,(H,28,31)
InChIKeyBCXULYFEPVSAEX-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.92
Rot. Bonds6

About 2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 20577032) has the molecular formula C25H23FN4O and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID20577032
Molecular FormulaC25H23FN4O
Molecular Weight414.48 g/mol
Exact Mass414.19
IUPAC Name2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(CNCCc4ccc(F)cc4)cc3)nc3cccc1c32
InChIInChI=1S/C25H23FN4O/c26-20-10-6-17(7-11-20)12-13-27-16-18-4-8-19(9-5-18)24-29-22-3-1-2-21-23(22)30(24)15-14-28-25(21)31/h1-11,27H,12-16H2,(H,28,31)
InChIKeyBCXULYFEPVSAEX-UHFFFAOYSA-N
XLogP3.92
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Related Compounds

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CID 438569
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 20577032) is 2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccc(CNCCc4ccc(F)cc4)cc3)nc3cccc1c32.
What is the InChIKey of 2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is BCXULYFEPVSAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O/c26-20-10-6-17(7-11-20)12-13-27-16-18-4-8-19(9-5-18)24-29-22-3-1-2-21-23(22)30(24)15-14-28-25(21)31/h1-11,27H,12-16H2,(H,28,31).
What are the key properties of 2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 414.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 20577032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).