N-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

C22H23FN4O3 — CID 118262625

IUPACN-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESFCCOCCOCCOc1cccc(Nc2ccc3c(n2)[nH]c2ccncc23)c1
InChIInChI=1S/C22H23FN4O3/c23-7-9-28-10-11-29-12-13-30-17-3-1-2-16(14-17)25-21-5-4-18-19-15-24-8-6-20(19)26-22(18)27-21/h1-6,8,14-15H,7,9-13H2,(H2,25,26,27)
InChIKeyLEAJGSUBJSNLGR-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.24
Rot. Bonds11

About N-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

N-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (PubChem CID 118262625) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.

Molecular Properties

Compound NameN-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
PubChem CID118262625
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC NameN-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESFCCOCCOCCOc1cccc(Nc2ccc3c(n2)[nH]c2ccncc23)c1
InChIInChI=1S/C22H23FN4O3/c23-7-9-28-10-11-29-12-13-30-17-3-1-2-16(14-17)25-21-5-4-18-19-15-24-8-6-20(19)26-22(18)27-21/h1-6,8,14-15H,7,9-13H2,(H2,25,26,27)
InChIKeyLEAJGSUBJSNLGR-UHFFFAOYSA-N
XLogP4.24
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The IUPAC name of N-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (CID 118262625) is N-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.
What is the SMILES notation for N-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The canonical SMILES for N-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is FCCOCCOCCOc1cccc(Nc2ccc3c(n2)[nH]c2ccncc23)c1.
What is the InChIKey of N-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The InChIKey is LEAJGSUBJSNLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c23-7-9-28-10-11-29-12-13-30-17-3-1-2-16(14-17)25-21-5-4-18-19-15-24-8-6-20(19)26-22(18)27-21/h1-6,8,14-15H,7,9-13H2,(H2,25,26,27).
What are the key properties of N-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
N-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine has a molecular weight of 410.45 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is sourced from PubChem (CID 118262625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).