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

C23H25FN4O3 — CID 118262543

IUPACN-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCOCCOCCn1c2ccncc2c2ccc(Nc3cccc(OCCF)c3)nc21
InChIInChI=1S/C23H25FN4O3/c1-29-13-14-30-12-10-28-21-7-9-25-16-20(21)19-5-6-22(27-23(19)28)26-17-3-2-4-18(15-17)31-11-8-24/h2-7,9,15-16H,8,10-14H2,1H3,(H,26,27)
InChIKeyWDMAYFBZOQESHY-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.34
Rot. Bonds11

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

N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (PubChem CID 118262543) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-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-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
PubChem CID118262543
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC NameN-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCOCCOCCn1c2ccncc2c2ccc(Nc3cccc(OCCF)c3)nc21
InChIInChI=1S/C23H25FN4O3/c1-29-13-14-30-12-10-28-21-7-9-25-16-20(21)19-5-6-22(27-23(19)28)26-17-3-2-4-18(15-17)31-11-8-24/h2-7,9,15-16H,8,10-14H2,1H3,(H,26,27)
InChIKeyWDMAYFBZOQESHY-UHFFFAOYSA-N
XLogP4.34
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-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-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-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-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (CID 118262543) is N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-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-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-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-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is COCCOCCn1c2ccncc2c2ccc(Nc3cccc(OCCF)c3)nc21.
What is the InChIKey of N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The InChIKey is WDMAYFBZOQESHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-29-13-14-30-12-10-28-21-7-9-25-16-20(21)19-5-6-22(27-23(19)28)26-17-3-2-4-18(15-17)31-11-8-24/h2-7,9,15-16H,8,10-14H2,1H3,(H,26,27).
What are the key properties of N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-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 424.48 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluoroethoxy)phenyl]-8-[2-(2-methoxyethoxy)ethyl]-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 118262543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).