5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one

C24H26F3NO2 — CID 118186631

IUPAC5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one
SMILESCc1c(F)cc2c(c1F)C(=O)N(CC1CCC(C(C)Oc3cccc(F)c3)CC1)C2
InChIInChI=1S/C24H26F3NO2/c1-14-21(26)10-18-13-28(24(29)22(18)23(14)27)12-16-6-8-17(9-7-16)15(2)30-20-5-3-4-19(25)11-20/h3-5,10-11,15-17H,6-9,12-13H2,1-2H3
InChIKeyRMSAAMMKNBNSTC-UHFFFAOYSA-N
MW417.47 g/mol
LogP5.64
Rot. Bonds5

About 5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one

5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one (PubChem CID 118186631) has the molecular formula C24H26F3NO2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one
PubChem CID118186631
Molecular FormulaC24H26F3NO2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one
SMILESCc1c(F)cc2c(c1F)C(=O)N(CC1CCC(C(C)Oc3cccc(F)c3)CC1)C2
InChIInChI=1S/C24H26F3NO2/c1-14-21(26)10-18-13-28(24(29)22(18)23(14)27)12-16-6-8-17(9-7-16)15(2)30-20-5-3-4-19(25)11-20/h3-5,10-11,15-17H,6-9,12-13H2,1-2H3
InChIKeyRMSAAMMKNBNSTC-UHFFFAOYSA-N
XLogP5.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one with MolForge

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Related Compounds

4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde
CID 118186628
7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one
CID 118161040
(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
benzyl N-[2-[3-[1-[4-[(4-fluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]ethyl]carbamate
CID 118161049
5-fluoro-2-[[4-[4-(3-fluorophenoxy)butan-2-yl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one
CID 144870123
1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate
CID 140780945
2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one
CID 129014279
4-[(4-fluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 118186601
7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 144870097
3-[2-(cyclopropylmethyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]benzamide
CID 67269699
2-[3-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]butylamino]acetamide
CID 129014125
methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate
CID 118186598

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one?
The IUPAC name of 5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one (CID 118186631) is 5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one?
The canonical SMILES for 5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one is Cc1c(F)cc2c(c1F)C(=O)N(CC1CCC(C(C)Oc3cccc(F)c3)CC1)C2.
What is the InChIKey of 5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one?
The InChIKey is RMSAAMMKNBNSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO2/c1-14-21(26)10-18-13-28(24(29)22(18)23(14)27)12-16-6-8-17(9-7-16)15(2)30-20-5-3-4-19(25)11-20/h3-5,10-11,15-17H,6-9,12-13H2,1-2H3.
What are the key properties of 5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one?
5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one has a molecular weight of 417.47 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one is sourced from PubChem (CID 118186631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).