[4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate

C23H25FN4O5 — CID 130389137

IUPAC[4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(F)c(CNc2cccc3c2CN([C@@H]2CCC(=O)NC2O)C3=O)c1
InChIInChI=1S/C23H25FN4O5/c1-27(2)23(32)33-14-6-7-17(24)13(10-14)11-25-18-5-3-4-15-16(18)12-28(22(15)31)19-8-9-20(29)26-21(19)30/h3-7,10,19,21,25,30H,8-9,11-12H2,1-2H3,(H,26,29)/t19-,21?/m1/s1
InChIKeyCURGMOSPSQJHCS-YMBRHYMPSA-N
MW456.47 g/mol
LogP2.05
Rot. Bonds5

About [4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate

[4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate (PubChem CID 130389137) has the molecular formula C23H25FN4O5 and a molecular weight of 456.47 g/mol. Its IUPAC name is [4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate
PubChem CID130389137
Molecular FormulaC23H25FN4O5
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name[4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(F)c(CNc2cccc3c2CN([C@@H]2CCC(=O)NC2O)C3=O)c1
InChIInChI=1S/C23H25FN4O5/c1-27(2)23(32)33-14-6-7-17(24)13(10-14)11-25-18-5-3-4-15-16(18)12-28(22(15)31)19-8-9-20(29)26-21(19)30/h3-7,10,19,21,25,30H,8-9,11-12H2,1-2H3,(H,26,29)/t19-,21?/m1/s1
InChIKeyCURGMOSPSQJHCS-YMBRHYMPSA-N
XLogP2.05
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate (CID 130389137) is [4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc(F)c(CNc2cccc3c2CN([C@@H]2CCC(=O)NC2O)C3=O)c1.
What is the InChIKey of [4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is CURGMOSPSQJHCS-YMBRHYMPSA-N. The full InChI is InChI=1S/C23H25FN4O5/c1-27(2)23(32)33-14-6-7-17(24)13(10-14)11-25-18-5-3-4-15-16(18)12-28(22(15)31)19-8-9-20(29)26-21(19)30/h3-7,10,19,21,25,30H,8-9,11-12H2,1-2H3,(H,26,29)/t19-,21?/m1/s1.
What are the key properties of [4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate?
[4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 456.47 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 130389137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).