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

C19H17FN4O — CID 118262418

IUPACN-[3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCn1c2ccncc2c2ccc(Nc3cccc(OCCF)c3)nc21
InChIInChI=1S/C19H17FN4O/c1-24-17-7-9-21-12-16(17)15-5-6-18(23-19(15)24)22-13-3-2-4-14(11-13)25-10-8-20/h2-7,9,11-12H,8,10H2,1H3,(H,22,23)
InChIKeyVPHMVPNWQMKWGG-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.21
Rot. Bonds5

About N-[3-(2-fluoroethoxy)phenyl]-8-methyl-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-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (PubChem CID 118262418) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is N-[3-(2-fluoroethoxy)phenyl]-8-methyl-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-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
PubChem CID118262418
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC NameN-[3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCn1c2ccncc2c2ccc(Nc3cccc(OCCF)c3)nc21
InChIInChI=1S/C19H17FN4O/c1-24-17-7-9-21-12-16(17)15-5-6-18(23-19(15)24)22-13-3-2-4-14(11-13)25-10-8-20/h2-7,9,11-12H,8,10H2,1H3,(H,22,23)
InChIKeyVPHMVPNWQMKWGG-UHFFFAOYSA-N
XLogP4.21
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(2-fluoroethoxy)phenyl]-8-methyl-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-methyl-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-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (CID 118262418) is N-[3-(2-fluoroethoxy)phenyl]-8-methyl-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-methyl-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-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is Cn1c2ccncc2c2ccc(Nc3cccc(OCCF)c3)nc21.
What is the InChIKey of N-[3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The InChIKey is VPHMVPNWQMKWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O/c1-24-17-7-9-21-12-16(17)15-5-6-18(23-19(15)24)22-13-3-2-4-14(11-13)25-10-8-20/h2-7,9,11-12H,8,10H2,1H3,(H,22,23).
What are the key properties of N-[3-(2-fluoroethoxy)phenyl]-8-methyl-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-methyl-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 336.37 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluoroethoxy)phenyl]-8-methyl-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 118262418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).