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

C24H26FNO3 — CID 59827023

IUPAC1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C[C@@H]2C[C@@H]3c4ccccc4Cc4ccc(F)cc4[C@@H]3O2)CC1
InChIInChI=1S/C24H26FNO3/c25-18-6-5-17-11-16-3-1-2-4-20(16)22-13-19(29-23(22)21(17)12-18)14-26-9-7-15(8-10-26)24(27)28/h1-6,12,15,19,22-23H,7-11,13-14H2,(H,27,28)/t19-,22+,23-/m0/s1
InChIKeyYBDKATKWMOAQCD-PMOQBDJRSA-N
MW395.47 g/mol
LogP4.14
Rot. Bonds3

About 1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid

1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 59827023) has the molecular formula C24H26FNO3 and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid
PubChem CID59827023
Molecular FormulaC24H26FNO3
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Name1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C[C@@H]2C[C@@H]3c4ccccc4Cc4ccc(F)cc4[C@@H]3O2)CC1
InChIInChI=1S/C24H26FNO3/c25-18-6-5-17-11-16-3-1-2-4-20(16)22-13-19(29-23(22)21(17)12-18)14-26-9-7-15(8-10-26)24(27)28/h1-6,12,15,19,22-23H,7-11,13-14H2,(H,27,28)/t19-,22+,23-/m0/s1
InChIKeyYBDKATKWMOAQCD-PMOQBDJRSA-N
XLogP4.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid (CID 59827023) is 1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C[C@@H]2C[C@@H]3c4ccccc4Cc4ccc(F)cc4[C@@H]3O2)CC1.
What is the InChIKey of 1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is YBDKATKWMOAQCD-PMOQBDJRSA-N. The full InChI is InChI=1S/C24H26FNO3/c25-18-6-5-17-11-16-3-1-2-4-20(16)22-13-19(29-23(22)21(17)12-18)14-26-9-7-15(8-10-26)24(27)28/h1-6,12,15,19,22-23H,7-11,13-14H2,(H,27,28)/t19-,22+,23-/m0/s1.
What are the key properties of 1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid?
1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 395.47 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59827023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).