2-[4-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperazin-1-yl]ethanol

C24H29FN2O2 — CID 59827069

IUPAC2-[4-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(C[C@H]2C[C@@H]3c4ccccc4Cc4ccc(F)cc4[C@@H]3O2)CC1
InChIInChI=1S/C24H29FN2O2/c25-19-6-5-18-13-17-3-1-2-4-21(17)23-15-20(29-24(23)22(18)14-19)16-27-9-7-26(8-10-27)11-12-28/h1-6,14,20,23-24,28H,7-13,15-16H2/t20-,23-,24+/m1/s1
InChIKeyLZWPBADBJCLETP-HUVFLSCGSA-N
MW396.51 g/mol
LogP2.95
Rot. Bonds4

About 2-[4-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[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-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[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 59827069) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[4-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[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-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperazin-1-yl]ethanol
PubChem CID59827069
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name2-[4-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(C[C@H]2C[C@@H]3c4ccccc4Cc4ccc(F)cc4[C@@H]3O2)CC1
InChIInChI=1S/C24H29FN2O2/c25-19-6-5-18-13-17-3-1-2-4-21(17)23-15-20(29-24(23)22(18)14-19)16-27-9-7-26(8-10-27)11-12-28/h1-6,14,20,23-24,28H,7-13,15-16H2/t20-,23-,24+/m1/s1
InChIKeyLZWPBADBJCLETP-HUVFLSCGSA-N
XLogP2.95
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[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-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[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-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperazin-1-yl]ethanol (CID 59827069) is 2-[4-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[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-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[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-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[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(C[C@H]2C[C@@H]3c4ccccc4Cc4ccc(F)cc4[C@@H]3O2)CC1.
What is the InChIKey of 2-[4-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[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 LZWPBADBJCLETP-HUVFLSCGSA-N. The full InChI is InChI=1S/C24H29FN2O2/c25-19-6-5-18-13-17-3-1-2-4-21(17)23-15-20(29-24(23)22(18)14-19)16-27-9-7-26(8-10-27)11-12-28/h1-6,14,20,23-24,28H,7-13,15-16H2/t20-,23-,24+/m1/s1.
What are the key properties of 2-[4-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[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-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[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 396.51 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[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 59827069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).