2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide

C21H30FN3O3 — CID 129014125

IUPAC2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide
SMILESCC(CCNCC(N)=O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C21H30FN3O3/c1-13(8-9-24-10-18(23)27)15-4-2-14(3-5-15)11-25-12-16-6-7-17(26)20(22)19(16)21(25)28/h6-7,13-15,24,26H,2-5,8-12H2,1H3,(H2,23,27)
InChIKeyJYWUUNPQJLOUJI-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.39
Rot. Bonds8

About 2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide

2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide (PubChem CID 129014125) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide.

Molecular Properties

Compound Name2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide
PubChem CID129014125
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Name2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide
SMILESCC(CCNCC(N)=O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C21H30FN3O3/c1-13(8-9-24-10-18(23)27)15-4-2-14(3-5-15)11-25-12-16-6-7-17(26)20(22)19(16)21(25)28/h6-7,13-15,24,26H,2-5,8-12H2,1H3,(H2,23,27)
InChIKeyJYWUUNPQJLOUJI-UHFFFAOYSA-N
XLogP2.39
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide with MolForge

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Related Compounds

7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 144870097
methyl (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate
CID 118186535
(2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid
CID 118161050
2-[[1-[4-[2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyldisulfanyl]methylamino]acetic acid
CID 123188094
4-[(4-fluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 118186601
2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one;hydrochloride
CID 118160960
methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate
CID 118186598
6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 129014130
2-[2-(4-ethylcyclohexylidene)ethyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
CID 123528415
5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one
CID 118186631
2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one
CID 118189423
4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde
CID 118186628

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide?
The IUPAC name of 2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide (CID 129014125) is 2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide.
What is the SMILES notation for 2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide?
The canonical SMILES for 2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide is CC(CCNCC(N)=O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide?
The InChIKey is JYWUUNPQJLOUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-13(8-9-24-10-18(23)27)15-4-2-14(3-5-15)11-25-12-16-6-7-17(26)20(22)19(16)21(25)28/h6-7,13-15,24,26H,2-5,8-12H2,1H3,(H2,23,27).
What are the key properties of 2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide?
2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide has a molecular weight of 391.49 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide is sourced from PubChem (CID 129014125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).