propan-2-yl (3S)-4-acetyl-7-[1-[2-fluoroethyl(methyl)amino]butan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C22H40FN3O3 — CID 144846527

IUPACpropan-2-yl (3S)-4-acetyl-7-[1-[2-fluoroethyl(methyl)amino]butan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCCC(CN(C)CCF)C1CCC2C(C1)N(C(=O)OC(C)C)C[C@H](C)N2C(C)=O
InChIInChI=1S/C22H40FN3O3/c1-7-18(14-24(6)11-10-23)19-8-9-20-21(12-19)25(22(28)29-15(2)3)13-16(4)26(20)17(5)27/h15-16,18-21H,7-14H2,1-6H3/t16-,18?,19?,20?,21?/m0/s1
InChIKeyQTHQJESMMBIZLW-DPYIETLKSA-N
MW413.58 g/mol
LogP3.55
Rot. Bonds7

About propan-2-yl (3S)-4-acetyl-7-[1-[2-fluoroethyl(methyl)amino]butan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-7-[1-[2-fluoroethyl(methyl)amino]butan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 144846527) has the molecular formula C22H40FN3O3 and a molecular weight of 413.58 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-7-[1-[2-fluoroethyl(methyl)amino]butan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-7-[1-[2-fluoroethyl(methyl)amino]butan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID144846527
Molecular FormulaC22H40FN3O3
Molecular Weight413.58 g/mol
Exact Mass413.31
IUPAC Namepropan-2-yl (3S)-4-acetyl-7-[1-[2-fluoroethyl(methyl)amino]butan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCCC(CN(C)CCF)C1CCC2C(C1)N(C(=O)OC(C)C)C[C@H](C)N2C(C)=O
InChIInChI=1S/C22H40FN3O3/c1-7-18(14-24(6)11-10-23)19-8-9-20-21(12-19)25(22(28)29-15(2)3)13-16(4)26(20)17(5)27/h15-16,18-21H,7-14H2,1-6H3/t16-,18?,19?,20?,21?/m0/s1
InChIKeyQTHQJESMMBIZLW-DPYIETLKSA-N
XLogP3.55
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl (3S)-4-acetyl-3-methyl-7-[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684814
propan-2-yl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140685254
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 118080649
propan-2-yl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684783
propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140737575
propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684915
propan-2-yl (3S)-7-[4-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684318
propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684319
methyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 144846803
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684924
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684858
propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684474

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-7-[1-[2-fluoroethyl(methyl)amino]butan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-7-[1-[2-fluoroethyl(methyl)amino]butan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 144846527) is propan-2-yl (3S)-4-acetyl-7-[1-[2-fluoroethyl(methyl)amino]butan-2-yl]-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-[1-[2-fluoroethyl(methyl)amino]butan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-7-[1-[2-fluoroethyl(methyl)amino]butan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CCC(CN(C)CCF)C1CCC2C(C1)N(C(=O)OC(C)C)C[C@H](C)N2C(C)=O.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-7-[1-[2-fluoroethyl(methyl)amino]butan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is QTHQJESMMBIZLW-DPYIETLKSA-N. The full InChI is InChI=1S/C22H40FN3O3/c1-7-18(14-24(6)11-10-23)19-8-9-20-21(12-19)25(22(28)29-15(2)3)13-16(4)26(20)17(5)27/h15-16,18-21H,7-14H2,1-6H3/t16-,18?,19?,20?,21?/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-7-[1-[2-fluoroethyl(methyl)amino]butan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-7-[1-[2-fluoroethyl(methyl)amino]butan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 413.58 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-7-[1-[2-fluoroethyl(methyl)amino]butan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 144846527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).