3-(5-ethoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C18H16FN5O2 — CID 46199167

IUPAC3-(5-ethoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1
InChIInChI=1S/C18H16FN5O2/c1-4-26-11-5-6-13(19)12(9-11)17-20-10(2)16-23-22-14-7-8-15(25-3)21-18(14)24(16)17/h5-9H,4H2,1-3H3
InChIKeyCMRKQOBLHMEDQF-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.19
Rot. Bonds4

About 3-(5-ethoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-(5-ethoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 46199167) has the molecular formula C18H16FN5O2 and a molecular weight of 353.36 g/mol. Its IUPAC name is 3-(5-ethoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-(5-ethoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID46199167
Molecular FormulaC18H16FN5O2
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name3-(5-ethoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1
InChIInChI=1S/C18H16FN5O2/c1-4-26-11-5-6-13(19)12(9-11)17-20-10(2)16-23-22-14-7-8-15(25-3)21-18(14)24(16)17/h5-9H,4H2,1-3H3
InChIKeyCMRKQOBLHMEDQF-UHFFFAOYSA-N
XLogP3.19
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(5-ethoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-(5-ethoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 46199167) is 3-(5-ethoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-(5-ethoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-(5-ethoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is CCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1.
What is the InChIKey of 3-(5-ethoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is CMRKQOBLHMEDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2/c1-4-26-11-5-6-13(19)12(9-11)17-20-10(2)16-23-22-14-7-8-15(25-3)21-18(14)24(16)17/h5-9H,4H2,1-3H3.
What are the key properties of 3-(5-ethoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-(5-ethoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 353.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 46199167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).