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

C22H22FNO2 — CID 91305332

IUPAC1-[[(2R,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-one
SMILESO=C1CCN(C[C@@H]2C[C@H]3c4ccccc4Cc4ccc(F)cc4[C@@H]3O2)C1
InChIInChI=1S/C22H22FNO2/c23-16-6-5-15-9-14-3-1-2-4-19(14)21-11-18(26-22(21)20(15)10-16)13-24-8-7-17(25)12-24/h1-6,10,18,21-22H,7-9,11-13H2/t18-,21-,22-/m0/s1
InChIKeyLUPDCWIZDWELHZ-NYVOZVTQSA-N
MW351.42 g/mol
LogP3.62
Rot. Bonds2

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

1-[[(2R,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-one (PubChem CID 91305332) has the molecular formula C22H22FNO2 and a molecular weight of 351.42 g/mol. Its IUPAC name is 1-[[(2R,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-one.

Molecular Properties

Compound Name1-[[(2R,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-one
PubChem CID91305332
Molecular FormulaC22H22FNO2
Molecular Weight351.42 g/mol
Exact Mass351.16
IUPAC Name1-[[(2R,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-one
SMILESO=C1CCN(C[C@@H]2C[C@H]3c4ccccc4Cc4ccc(F)cc4[C@@H]3O2)C1
InChIInChI=1S/C22H22FNO2/c23-16-6-5-15-9-14-3-1-2-4-19(14)21-11-18(26-22(21)20(15)10-16)13-24-8-7-17(25)12-24/h1-6,10,18,21-22H,7-9,11-13H2/t18-,21-,22-/m0/s1
InChIKeyLUPDCWIZDWELHZ-NYVOZVTQSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperidin-4-ol
CID 68533688
1-[[(2S,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]-4-methylpiperidine
CID 59799501
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
[1-[[(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]pyrrolidin-3-yl]methanol
CID 59827049
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
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
cyclopropyl-[4-[(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]methanone
CID 69284091
[(2S,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methanol
CID 101166384
[(2S,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methanol
CID 10125435
1-[(2S,4R,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine
CID 10308388
(2-chlorophenyl)methyl N-[1-[[(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]piperidin-4-yl]carbamate
CID 59827029
[(2S,4R,7R)-18-fluoro-3-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-4-yl]methanol
CID 59465324

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-one?
The IUPAC name of 1-[[(2R,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-one (CID 91305332) is 1-[[(2R,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-one.
What is the SMILES notation for 1-[[(2R,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-one?
The canonical SMILES for 1-[[(2R,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-one is O=C1CCN(C[C@@H]2C[C@H]3c4ccccc4Cc4ccc(F)cc4[C@@H]3O2)C1.
What is the InChIKey of 1-[[(2R,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-one?
The InChIKey is LUPDCWIZDWELHZ-NYVOZVTQSA-N. The full InChI is InChI=1S/C22H22FNO2/c23-16-6-5-15-9-14-3-1-2-4-19(14)21-11-18(26-22(21)20(15)10-16)13-24-8-7-17(25)12-24/h1-6,10,18,21-22H,7-9,11-13H2/t18-,21-,22-/m0/s1.
What are the key properties of 1-[[(2R,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-one?
1-[[(2R,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-one has a molecular weight of 351.42 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-one is sourced from PubChem (CID 91305332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).