propan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C24H40FN3O5S — CID 140684527

IUPACpropan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(N4CCCS4(=O)=O)C(F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H40FN3O5S/c1-15(2)33-24(30)26-14-16(3)28(17(4)29)22-9-7-19(13-23(22)26)18-6-8-21(20(25)12-18)27-10-5-11-34(27,31)32/h15-16,18-23H,5-14H2,1-4H3/t16-,18?,19?,20?,21?,22?,23?/m0/s1
InChIKeyCDDSRKFTQDQWKU-JUWQVUAISA-N
MW501.67 g/mol
LogP3.16
Rot. Bonds3

About propan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684527) has the molecular formula C24H40FN3O5S and a molecular weight of 501.67 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684527
Molecular FormulaC24H40FN3O5S
Molecular Weight501.67 g/mol
Exact Mass501.27
IUPAC Namepropan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(N4CCCS4(=O)=O)C(F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H40FN3O5S/c1-15(2)33-24(30)26-14-16(3)28(17(4)29)22-9-7-19(13-23(22)26)18-6-8-21(20(25)12-18)27-10-5-11-34(27,31)32/h15-16,18-23H,5-14H2,1-4H3/t16-,18?,19?,20?,21?,22?,23?/m0/s1
InChIKeyCDDSRKFTQDQWKU-JUWQVUAISA-N
XLogP3.16
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-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 propan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684527) is propan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CCC(N4CCCS4(=O)=O)C(F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is CDDSRKFTQDQWKU-JUWQVUAISA-N. The full InChI is InChI=1S/C24H40FN3O5S/c1-15(2)33-24(30)26-14-16(3)28(17(4)29)22-9-7-19(13-23(22)26)18-6-8-21(20(25)12-18)27-10-5-11-34(27,31)32/h15-16,18-23H,5-14H2,1-4H3/t16-,18?,19?,20?,21?,22?,23?/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 501.67 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).