6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

C27H33FN2O3 — CID 167693715

IUPAC6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc([C@@H]2CCN(CC/C=C(\C)F)[C@H](C)[C@H]2COc2ccc3c(c2)C(=O)NC3)cc1
InChIInChI=1S/C27H33FN2O3/c1-18(28)5-4-13-30-14-12-24(20-6-9-22(32-3)10-7-20)26(19(30)2)17-33-23-11-8-21-16-29-27(31)25(21)15-23/h5-11,15,19,24,26H,4,12-14,16-17H2,1-3H3,(H,29,31)/b18-5+/t19-,24+,26-/m1/s1
InChIKeyUQVFAFXBUUNHEN-SFBIJUFZSA-N
MW452.57 g/mol
LogP5.07
Rot. Bonds8

About 6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 167693715) has the molecular formula C27H33FN2O3 and a molecular weight of 452.57 g/mol. Its IUPAC name is 6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
PubChem CID167693715
Molecular FormulaC27H33FN2O3
Molecular Weight452.57 g/mol
Exact Mass452.25
IUPAC Name6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc([C@@H]2CCN(CC/C=C(\C)F)[C@H](C)[C@H]2COc2ccc3c(c2)C(=O)NC3)cc1
InChIInChI=1S/C27H33FN2O3/c1-18(28)5-4-13-30-14-12-24(20-6-9-22(32-3)10-7-20)26(19(30)2)17-33-23-11-8-21-16-29-27(31)25(21)15-23/h5-11,15,19,24,26H,4,12-14,16-17H2,1-3H3,(H,29,31)/b18-5+/t19-,24+,26-/m1/s1
InChIKeyUQVFAFXBUUNHEN-SFBIJUFZSA-N
XLogP5.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 175703033
6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 126677449
6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 135308007
6-[[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride
CID 175906067
6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 126650188
6-[[(2R,3S,4R)-1-(cyclopropylmethyl)-4-(4-fluorophenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-1-[2-(2-fluorophenyl)ethyl]-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-(2-pyrrol-1-ylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 167573274
6-[[4-[3-(2-methoxyethoxy)phenyl]-2-methyl-1-[2-(3-methylpyrrol-1-yl)ethyl]piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 175703031
tert-butyl 5-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
CID 126677407
tert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate
CID 130264319
6-[[4-(4-hydroxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 126650398
tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 159617066
6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 130271535

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (CID 167693715) is 6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is COc1ccc([C@@H]2CCN(CC/C=C(\C)F)[C@H](C)[C@H]2COc2ccc3c(c2)C(=O)NC3)cc1.
What is the InChIKey of 6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is UQVFAFXBUUNHEN-SFBIJUFZSA-N. The full InChI is InChI=1S/C27H33FN2O3/c1-18(28)5-4-13-30-14-12-24(20-6-9-22(32-3)10-7-20)26(19(30)2)17-33-23-11-8-21-16-29-27(31)25(21)15-23/h5-11,15,19,24,26H,4,12-14,16-17H2,1-3H3,(H,29,31)/b18-5+/t19-,24+,26-/m1/s1.
What are the key properties of 6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 452.57 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 167693715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).