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-carbonyl chloride

C24H25ClFNO2 — CID 59827039

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-carbonyl chloride
SMILESO=C(Cl)C1CCN(C[C@@H]2C[C@@H]3c4ccccc4Cc4ccc(F)cc4[C@@H]3O2)CC1
InChIInChI=1S/C24H25ClFNO2/c25-24(28)15-7-9-27(10-8-15)14-19-13-22-20-4-2-1-3-16(20)11-17-5-6-18(26)12-21(17)23(22)29-19/h1-6,12,15,19,22-23H,7-11,13-14H2/t19-,22+,23-/m0/s1
InChIKeyTXSKNCWRUGBNQD-PMOQBDJRSA-N
MW413.92 g/mol
LogP4.82
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-carbonyl chloride

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-carbonyl chloride (PubChem CID 59827039) has the molecular formula C24H25ClFNO2 and a molecular weight of 413.92 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-carbonyl chloride.

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-carbonyl chloride
PubChem CID59827039
Molecular FormulaC24H25ClFNO2
Molecular Weight413.92 g/mol
Exact Mass413.16
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-carbonyl chloride
SMILESO=C(Cl)C1CCN(C[C@@H]2C[C@@H]3c4ccccc4Cc4ccc(F)cc4[C@@H]3O2)CC1
InChIInChI=1S/C24H25ClFNO2/c25-24(28)15-7-9-27(10-8-15)14-19-13-22-20-4-2-1-3-16(20)11-17-5-6-18(26)12-21(17)23(22)29-19/h1-6,12,15,19,22-23H,7-11,13-14H2/t19-,22+,23-/m0/s1
InChIKeyTXSKNCWRUGBNQD-PMOQBDJRSA-N
XLogP4.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.92
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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-carbonyl chloride 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-carbonyl chloride?
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-carbonyl chloride (CID 59827039) 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-carbonyl chloride.
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-carbonyl chloride?
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-carbonyl chloride is O=C(Cl)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-carbonyl chloride?
The InChIKey is TXSKNCWRUGBNQD-PMOQBDJRSA-N. The full InChI is InChI=1S/C24H25ClFNO2/c25-24(28)15-7-9-27(10-8-15)14-19-13-22-20-4-2-1-3-16(20)11-17-5-6-18(26)12-21(17)23(22)29-19/h1-6,12,15,19,22-23H,7-11,13-14H2/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-carbonyl chloride?
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-carbonyl chloride has a molecular weight of 413.92 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 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-carbonyl chloride is sourced from PubChem (CID 59827039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).