ethyl (3R,4R)-3-(2,4-dichlorophenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C25H27Cl2FN2O5S — CID 59478394

IUPACethyl (3R,4R)-3-(2,4-dichlorophenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)[C@@H]1c2ccc(F)cc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H27Cl2FN2O5S/c1-3-35-25(32)22-16-11-9-15(28)13-18(16)24(31)30(23(22)17-10-8-14(26)12-19(17)27)21-7-5-4-6-20(21)29-36(2,33)34/h8-13,20-23,29H,3-7H2,1-2H3/t20-,21-,22+,23-/m0/s1
InChIKeyFCOFDYZVIVSSEX-GPJHCHHRSA-N
MW557.47 g/mol
LogP4.84
Rot. Bonds6

About ethyl (3R,4R)-3-(2,4-dichlorophenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

ethyl (3R,4R)-3-(2,4-dichlorophenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 59478394) has the molecular formula C25H27Cl2FN2O5S and a molecular weight of 557.47 g/mol. Its IUPAC name is ethyl (3R,4R)-3-(2,4-dichlorophenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-3-(2,4-dichlorophenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID59478394
Molecular FormulaC25H27Cl2FN2O5S
Molecular Weight557.47 g/mol
Exact Mass556.10
IUPAC Nameethyl (3R,4R)-3-(2,4-dichlorophenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)[C@@H]1c2ccc(F)cc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H27Cl2FN2O5S/c1-3-35-25(32)22-16-11-9-15(28)13-18(16)24(31)30(23(22)17-10-8-14(26)12-19(17)27)21-7-5-4-6-20(21)29-36(2,33)34/h8-13,20-23,29H,3-7H2,1-2H3/t20-,21-,22+,23-/m0/s1
InChIKeyFCOFDYZVIVSSEX-GPJHCHHRSA-N
XLogP4.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3R,4R)-3-(2,4-dichlorophenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-3-(2,4-dichlorophenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl (3R,4R)-3-(2,4-dichlorophenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 59478394) is ethyl (3R,4R)-3-(2,4-dichlorophenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-3-(2,4-dichlorophenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl (3R,4R)-3-(2,4-dichlorophenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)[C@@H]1c2ccc(F)cc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl (3R,4R)-3-(2,4-dichlorophenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is FCOFDYZVIVSSEX-GPJHCHHRSA-N. The full InChI is InChI=1S/C25H27Cl2FN2O5S/c1-3-35-25(32)22-16-11-9-15(28)13-18(16)24(31)30(23(22)17-10-8-14(26)12-19(17)27)21-7-5-4-6-20(21)29-36(2,33)34/h8-13,20-23,29H,3-7H2,1-2H3/t20-,21-,22+,23-/m0/s1.
What are the key properties of ethyl (3R,4R)-3-(2,4-dichlorophenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
ethyl (3R,4R)-3-(2,4-dichlorophenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 557.47 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-3-(2,4-dichlorophenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 59478394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).