1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate

C22H31FN2O4 — CID 140678010

IUPAC1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate
SMILESCC(OC(=O)NC(C)(C)C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C22H31FN2O4/c1-13(29-21(28)24-22(2,3)4)15-7-5-14(6-8-15)11-25-12-16-9-10-17(26)19(23)18(16)20(25)27/h9-10,13-15,26H,5-8,11-12H2,1-4H3,(H,24,28)
InChIKeyVRYILKRDCPGTNP-UHFFFAOYSA-N
MW406.50 g/mol
LogP4.21
Rot. Bonds4

About 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate

1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate (PubChem CID 140678010) has the molecular formula C22H31FN2O4 and a molecular weight of 406.50 g/mol. Its IUPAC name is 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate
PubChem CID140678010
Molecular FormulaC22H31FN2O4
Molecular Weight406.50 g/mol
Exact Mass406.23
IUPAC Name1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate
SMILESCC(OC(=O)NC(C)(C)C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C22H31FN2O4/c1-13(29-21(28)24-22(2,3)4)15-7-5-14(6-8-15)11-25-12-16-9-10-17(26)19(23)18(16)20(25)27/h9-10,13-15,26H,5-8,11-12H2,1-4H3,(H,24,28)
InChIKeyVRYILKRDCPGTNP-UHFFFAOYSA-N
XLogP4.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate with MolForge

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Related Compounds

7-Fluoro-6-hydroxy-2-((trans-4-(1-morpholinoethyl)cyclohexyl)methyl)isoindolin-1-one
CID 118160979
N-tert-butyl-2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
CID 68772757
N-tert-butyl-2-[2-(4-fluorophenyl)propyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
CID 68775185
6-[(1,3-Dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid
CID 70232214
2-amino-2-(4-fluorophenyl)-3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)propanamide
CID 70328259
3-Benzyl-6-fluoro-5-hydroxy-2,3-dihydroisoindol-1-one
CID 71003820
2-[(2-fluorophenyl)methyl]-6-hydroxy-7-methyl-3H-isoindol-1-one
CID 71032376
[1-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-3-methoxy-2-[4-(3,4,5-trifluorophenyl)phenyl]propan-2-yl]urea
CID 71176767
2-tert-butyl-2-[[2-(2,5-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one
CID 87599120
2-tert-butyl-2-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one
CID 91802450
2-[[4-(2-azidopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
CID 91810326
(2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid
CID 118160957

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate?
The IUPAC name of 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate (CID 140678010) is 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate.
What is the SMILES notation for 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate?
The canonical SMILES for 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate is CC(OC(=O)NC(C)(C)C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate?
The InChIKey is VRYILKRDCPGTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O4/c1-13(29-21(28)24-22(2,3)4)15-7-5-14(6-8-15)11-25-12-16-9-10-17(26)19(23)18(16)20(25)27/h9-10,13-15,26H,5-8,11-12H2,1-4H3,(H,24,28).
What are the key properties of 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate?
1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate has a molecular weight of 406.50 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate is sourced from PubChem (CID 140678010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).