[(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate

C21H17F6N3O4 — CID 87541689

IUPAC[(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccccc1Nc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC(OC(=O)C(F)(F)F)[C@@H]21
InChIInChI=1S/C21H17F6N3O4/c1-33-14-5-3-2-4-13(14)29-10-8-11-15(12(9-10)20(22,23)24)18(31)30-7-6-28-17(16(11)30)34-19(32)21(25,26)27/h2-5,8-9,16-17,28-29H,6-7H2,1H3/t16-,17?/m1/s1
InChIKeyAHMKAAPWOVMZFY-TZHYSIJRSA-N
MW489.37 g/mol
LogP3.99
Rot. Bonds4

About [(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate

[(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87541689) has the molecular formula C21H17F6N3O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is [(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate
PubChem CID87541689
Molecular FormulaC21H17F6N3O4
Molecular Weight489.37 g/mol
Exact Mass489.11
IUPAC Name[(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccccc1Nc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC(OC(=O)C(F)(F)F)[C@@H]21
InChIInChI=1S/C21H17F6N3O4/c1-33-14-5-3-2-4-13(14)29-10-8-11-15(12(9-10)20(22,23)24)18(31)30-7-6-28-17(16(11)30)34-19(32)21(25,26)27/h2-5,8-9,16-17,28-29H,6-7H2,1H3/t16-,17?/m1/s1
InChIKeyAHMKAAPWOVMZFY-TZHYSIJRSA-N
XLogP3.99
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate 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 [(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate (CID 87541689) is [(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate is COc1ccccc1Nc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC(OC(=O)C(F)(F)F)[C@@H]21.
What is the InChIKey of [(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is AHMKAAPWOVMZFY-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H17F6N3O4/c1-33-14-5-3-2-4-13(14)29-10-8-11-15(12(9-10)20(22,23)24)18(31)30-7-6-28-17(16(11)30)34-19(32)21(25,26)27/h2-5,8-9,16-17,28-29H,6-7H2,1H3/t16-,17?/m1/s1.
What are the key properties of [(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate?
[(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 489.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(10bR)-9-(2-methoxyanilino)-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87541689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).