6-ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C22H22FN5O2 — CID 11689999

IUPAC6-ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCOc1nc(N2CCNCC2)nc2c1oc1nc(-c3ccc(F)cc3)cc(C)c12
InChIInChI=1S/C22H22FN5O2/c1-3-29-21-19-18(26-22(27-21)28-10-8-24-9-11-28)17-13(2)12-16(25-20(17)30-19)14-4-6-15(23)7-5-14/h4-7,12,24H,3,8-11H2,1-2H3
InChIKeyLMTIIUGHZASTCQ-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.69
Rot. Bonds4

About 6-ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

6-ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 11689999) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 6-ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name6-ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID11689999
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name6-ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCOc1nc(N2CCNCC2)nc2c1oc1nc(-c3ccc(F)cc3)cc(C)c12
InChIInChI=1S/C22H22FN5O2/c1-3-29-21-19-18(26-22(27-21)28-10-8-24-9-11-28)17-13(2)12-16(25-20(17)30-19)14-4-6-15(23)7-5-14/h4-7,12,24H,3,8-11H2,1-2H3
InChIKeyLMTIIUGHZASTCQ-UHFFFAOYSA-N
XLogP3.69
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 6-ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 11689999) is 6-ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 6-ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 6-ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCOc1nc(N2CCNCC2)nc2c1oc1nc(-c3ccc(F)cc3)cc(C)c12.
What is the InChIKey of 6-ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is LMTIIUGHZASTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-3-29-21-19-18(26-22(27-21)28-10-8-24-9-11-28)17-13(2)12-16(25-20(17)30-19)14-4-6-15(23)7-5-14/h4-7,12,24H,3,8-11H2,1-2H3.
What are the key properties of 6-ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
6-ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 407.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 11689999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).