2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol

C23H27FN2O2S — CID 11998854

IUPAC2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CC2CC3c4ccccc4Sc4ccc(F)cc4C3O2)CC1
InChIInChI=1S/C23H27FN2O2S/c24-16-5-6-22-20(13-16)23-19(18-3-1-2-4-21(18)29-22)14-17(28-23)15-26-9-7-25(8-10-26)11-12-27/h1-6,13,17,19,23,27H,7-12,14-15H2
InChIKeyYMEFLPTXSHDDHQ-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.51
Rot. Bonds4

About 2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol

2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol (PubChem CID 11998854) has the molecular formula C23H27FN2O2S and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol
PubChem CID11998854
Molecular FormulaC23H27FN2O2S
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CC2CC3c4ccccc4Sc4ccc(F)cc4C3O2)CC1
InChIInChI=1S/C23H27FN2O2S/c24-16-5-6-22-20(13-16)23-19(18-3-1-2-4-21(18)29-22)14-17(28-23)15-26-9-7-25(8-10-26)11-12-27/h1-6,13,17,19,23,27H,7-12,14-15H2
InChIKeyYMEFLPTXSHDDHQ-UHFFFAOYSA-N
XLogP3.51
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol (CID 11998854) is 2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol is OCCN1CCN(CC2CC3c4ccccc4Sc4ccc(F)cc4C3O2)CC1.
What is the InChIKey of 2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol?
The InChIKey is YMEFLPTXSHDDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2S/c24-16-5-6-22-20(13-16)23-19(18-3-1-2-4-21(18)29-22)14-17(28-23)15-26-9-7-25(8-10-26)11-12-27/h1-6,13,17,19,23,27H,7-12,14-15H2.
What are the key properties of 2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol?
2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol has a molecular weight of 414.55 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 11998854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).