5-ethyl-12-fluoro-2-[3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

C25H26F2N4S — CID 69486553

IUPAC5-ethyl-12-fluoro-2-[3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCCc1cc2c(s1)NC=c1cc(F)cnc1=C2N1CCNC(CCc2cccc(F)c2)C1
InChIInChI=1S/C25H26F2N4S/c1-2-21-12-22-24(23-17(11-19(27)14-29-23)13-30-25(22)32-21)31-9-8-28-20(15-31)7-6-16-4-3-5-18(26)10-16/h3-5,10-14,20,28,30H,2,6-9,15H2,1H3
InChIKeyCISMKJYFCGKTLV-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.21
Rot. Bonds5

About 5-ethyl-12-fluoro-2-[3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

5-ethyl-12-fluoro-2-[3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (PubChem CID 69486553) has the molecular formula C25H26F2N4S and a molecular weight of 452.57 g/mol. Its IUPAC name is 5-ethyl-12-fluoro-2-[3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.

Molecular Properties

Compound Name5-ethyl-12-fluoro-2-[3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
PubChem CID69486553
Molecular FormulaC25H26F2N4S
Molecular Weight452.57 g/mol
Exact Mass452.18
IUPAC Name5-ethyl-12-fluoro-2-[3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCCc1cc2c(s1)NC=c1cc(F)cnc1=C2N1CCNC(CCc2cccc(F)c2)C1
InChIInChI=1S/C25H26F2N4S/c1-2-21-12-22-24(23-17(11-19(27)14-29-23)13-30-25(22)32-21)31-9-8-28-20(15-31)7-6-16-4-3-5-18(26)10-16/h3-5,10-14,20,28,30H,2,6-9,15H2,1H3
InChIKeyCISMKJYFCGKTLV-UHFFFAOYSA-N
XLogP3.21
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-12-fluoro-2-[3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The IUPAC name of 5-ethyl-12-fluoro-2-[3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (CID 69486553) is 5-ethyl-12-fluoro-2-[3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.
What is the SMILES notation for 5-ethyl-12-fluoro-2-[3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The canonical SMILES for 5-ethyl-12-fluoro-2-[3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is CCc1cc2c(s1)NC=c1cc(F)cnc1=C2N1CCNC(CCc2cccc(F)c2)C1.
What is the InChIKey of 5-ethyl-12-fluoro-2-[3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The InChIKey is CISMKJYFCGKTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4S/c1-2-21-12-22-24(23-17(11-19(27)14-29-23)13-30-25(22)32-21)31-9-8-28-20(15-31)7-6-16-4-3-5-18(26)10-16/h3-5,10-14,20,28,30H,2,6-9,15H2,1H3.
What are the key properties of 5-ethyl-12-fluoro-2-[3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
5-ethyl-12-fluoro-2-[3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene has a molecular weight of 452.57 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-12-fluoro-2-[3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is sourced from PubChem (CID 69486553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).