N-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide

C24H28ClFN2O3 — CID 143317113

IUPACN-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide
SMILESCOc1ccc([C@@]23CCC(NC(=O)c4cccc(Cl)c4F)CC2CN(C)C3)cc1OC
InChIInChI=1S/C24H28ClFN2O3/c1-28-13-16-11-17(27-23(29)18-5-4-6-19(25)22(18)26)9-10-24(16,14-28)15-7-8-20(30-2)21(12-15)31-3/h4-8,12,16-17H,9-11,13-14H2,1-3H3,(H,27,29)/t16?,17?,24-/m0/s1
InChIKeyVWYCMPQBKPHYJI-DFSZNTFHSA-N
MW446.95 g/mol
LogP4.28
Rot. Bonds5

About N-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide

N-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide (PubChem CID 143317113) has the molecular formula C24H28ClFN2O3 and a molecular weight of 446.95 g/mol. Its IUPAC name is N-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide
PubChem CID143317113
Molecular FormulaC24H28ClFN2O3
Molecular Weight446.95 g/mol
Exact Mass446.18
IUPAC NameN-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide
SMILESCOc1ccc([C@@]23CCC(NC(=O)c4cccc(Cl)c4F)CC2CN(C)C3)cc1OC
InChIInChI=1S/C24H28ClFN2O3/c1-28-13-16-11-17(27-23(29)18-5-4-6-19(25)22(18)26)9-10-24(16,14-28)15-7-8-20(30-2)21(12-15)31-3/h4-8,12,16-17H,9-11,13-14H2,1-3H3,(H,27,29)/t16?,17?,24-/m0/s1
InChIKeyVWYCMPQBKPHYJI-DFSZNTFHSA-N
XLogP4.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide with MolForge

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Related Compounds

N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-2,5-difluorobenzamide
CID 11960408
N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3,4-dimethoxybenzamide
CID 69443773
N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 69445058
N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]pyridine-4-carboxamide
CID 143317126
1-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea
CID 69440689
N-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide
CID 90790748
N-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 11960622
1-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(3,5-difluorophenyl)urea
CID 69440812
N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid
CID 11960297
1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 11959921
1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 11960198
1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea
CID 91187090

Frequently Asked Questions

What is the IUPAC name of N-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide?
The IUPAC name of N-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide (CID 143317113) is N-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide.
What is the SMILES notation for N-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide?
The canonical SMILES for N-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide is COc1ccc([C@@]23CCC(NC(=O)c4cccc(Cl)c4F)CC2CN(C)C3)cc1OC.
What is the InChIKey of N-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide?
The InChIKey is VWYCMPQBKPHYJI-DFSZNTFHSA-N. The full InChI is InChI=1S/C24H28ClFN2O3/c1-28-13-16-11-17(27-23(29)18-5-4-6-19(25)22(18)26)9-10-24(16,14-28)15-7-8-20(30-2)21(12-15)31-3/h4-8,12,16-17H,9-11,13-14H2,1-3H3,(H,27,29)/t16?,17?,24-/m0/s1.
What are the key properties of N-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide?
N-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide has a molecular weight of 446.95 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide is sourced from PubChem (CID 143317113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).