N-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-2,3-difluoro-6-methoxybenzamide

C23H24F2N2O4 — CID 163382337

IUPACN-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-2,3-difluoro-6-methoxybenzamide
SMILESCOc1ccc(F)c(F)c1C(=O)Nc1cccc2c1C(=O)N(C(C1CC1)C(C)(C)O)C2
InChIInChI=1S/C23H24F2N2O4/c1-23(2,30)20(12-7-8-12)27-11-13-5-4-6-15(17(13)22(27)29)26-21(28)18-16(31-3)10-9-14(24)19(18)25/h4-6,9-10,12,20,30H,7-8,11H2,1-3H3,(H,26,28)
InChIKeyZUXYQROCHYXDNL-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.73
Rot. Bonds6

About N-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-2,3-difluoro-6-methoxybenzamide

N-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-2,3-difluoro-6-methoxybenzamide (PubChem CID 163382337) has the molecular formula C23H24F2N2O4 and a molecular weight of 430.45 g/mol. Its IUPAC name is N-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-2,3-difluoro-6-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-2,3-difluoro-6-methoxybenzamide
PubChem CID163382337
Molecular FormulaC23H24F2N2O4
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC NameN-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-2,3-difluoro-6-methoxybenzamide
SMILESCOc1ccc(F)c(F)c1C(=O)Nc1cccc2c1C(=O)N(C(C1CC1)C(C)(C)O)C2
InChIInChI=1S/C23H24F2N2O4/c1-23(2,30)20(12-7-8-12)27-11-13-5-4-6-15(17(13)22(27)29)26-21(28)18-16(31-3)10-9-14(24)19(18)25/h4-6,9-10,12,20,30H,7-8,11H2,1-3H3,(H,26,28)
InChIKeyZUXYQROCHYXDNL-UHFFFAOYSA-N
XLogP3.73
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methoxy-3-methylpyridine-4-carboxamide
CID 163382456
[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid
CID 163382390
2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one
CID 163382484
N-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-6-fluoro-3-oxo-1H-isoindol-4-yl]-2-methylindazole-4-carboxamide
CID 163382233
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-3-yl)-3H-isoindol-1-one
CID 163382306
ethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate
CID 163382375
2-ethoxy-N-[2-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-1H-isoindol-4-yl]pyridine-3-carboxamide
CID 163382235
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one
CID 163382195
N-[6-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-4-carboxamide
CID 163382322
[[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate
CID 58620214
3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
CID 22177176
N-(2-bromophenyl)-2-fluoro-6-methoxybenzamide
CID 65432090

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-2,3-difluoro-6-methoxybenzamide?
The IUPAC name of N-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-2,3-difluoro-6-methoxybenzamide (CID 163382337) is N-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-2,3-difluoro-6-methoxybenzamide.
What is the SMILES notation for N-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-2,3-difluoro-6-methoxybenzamide?
The canonical SMILES for N-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-2,3-difluoro-6-methoxybenzamide is COc1ccc(F)c(F)c1C(=O)Nc1cccc2c1C(=O)N(C(C1CC1)C(C)(C)O)C2.
What is the InChIKey of N-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-2,3-difluoro-6-methoxybenzamide?
The InChIKey is ZUXYQROCHYXDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O4/c1-23(2,30)20(12-7-8-12)27-11-13-5-4-6-15(17(13)22(27)29)26-21(28)18-16(31-3)10-9-14(24)19(18)25/h4-6,9-10,12,20,30H,7-8,11H2,1-3H3,(H,26,28).
What are the key properties of N-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-2,3-difluoro-6-methoxybenzamide?
N-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-2,3-difluoro-6-methoxybenzamide has a molecular weight of 430.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-2,3-difluoro-6-methoxybenzamide is sourced from PubChem (CID 163382337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).