2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide

C24H27FN2O3 — CID 118468295

IUPAC2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Cc2cc3c(c(C)c2C)CN([C@H]2CCC[C@@H]2O)C3=O)cc1F
InChIInChI=1S/C24H27FN2O3/c1-13-14(2)19-12-27(21-5-4-6-22(21)28)24(30)18(19)11-16(13)9-15-7-8-17(20(25)10-15)23(29)26-3/h7-8,10-11,21-22,28H,4-6,9,12H2,1-3H3,(H,26,29)/t21-,22-/m0/s1
InChIKeyCSAVRLLXUUIORU-VXKWHMMOSA-N
MW410.49 g/mol
LogP3.26
Rot. Bonds4

About 2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide

2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide (PubChem CID 118468295) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide
PubChem CID118468295
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Cc2cc3c(c(C)c2C)CN([C@H]2CCC[C@@H]2O)C3=O)cc1F
InChIInChI=1S/C24H27FN2O3/c1-13-14(2)19-12-27(21-5-4-6-22(21)28)24(30)18(19)11-16(13)9-15-7-8-17(20(25)10-15)23(29)26-3/h7-8,10-11,21-22,28H,4-6,9,12H2,1-3H3,(H,26,29)/t21-,22-/m0/s1
InChIKeyCSAVRLLXUUIORU-VXKWHMMOSA-N
XLogP3.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide with MolForge

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Related Compounds

4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile
CID 118468190
4-[[6,7-dimethyl-3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-1H-isoindol-5-yl]methyl]-2-fluoro-N-methylbenzamide
CID 118468389
2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
CID 118468393
2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one
CID 123245470
4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one
CID 118468192
2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
CID 118468152
2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
CID 144950849
2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
CID 144950848
4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468455
6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one
CID 118474210
6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one
CID 118468202
2-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
CID 162466553

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide?
The IUPAC name of 2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide (CID 118468295) is 2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide is CNC(=O)c1ccc(Cc2cc3c(c(C)c2C)CN([C@H]2CCC[C@@H]2O)C3=O)cc1F.
What is the InChIKey of 2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide?
The InChIKey is CSAVRLLXUUIORU-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-13-14(2)19-12-27(21-5-4-6-22(21)28)24(30)18(19)11-16(13)9-15-7-8-17(20(25)10-15)23(29)26-3/h7-8,10-11,21-22,28H,4-6,9,12H2,1-3H3,(H,26,29)/t21-,22-/m0/s1.
What are the key properties of 2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide?
2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide has a molecular weight of 410.49 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 118468295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).