(6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C13H11F3N2O3 — CID 122561800

IUPAC(6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESO=C1Nc2ccc(OC(F)(F)F)cc2C(=O)N2CCC[C@@H]12
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)21-7-3-4-9-8(6-7)12(20)18-5-1-2-10(18)11(19)17-9/h3-4,6,10H,1-2,5H2,(H,17,19)/t10-/m0/s1
InChIKeyISKKRTISLQSSGY-JTQLQIEISA-N
MW300.24 g/mol
LogP2.14
Rot. Bonds1

About (6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 122561800) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is (6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID122561800
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name(6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESO=C1Nc2ccc(OC(F)(F)F)cc2C(=O)N2CCC[C@@H]12
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)21-7-3-4-9-8(6-7)12(20)18-5-1-2-10(18)11(19)17-9/h3-4,6,10H,1-2,5H2,(H,17,19)/t10-/m0/s1
InChIKeyISKKRTISLQSSGY-JTQLQIEISA-N
XLogP2.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione 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 (6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 122561800) is (6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is O=C1Nc2ccc(OC(F)(F)F)cc2C(=O)N2CCC[C@@H]12.
What is the InChIKey of (6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is ISKKRTISLQSSGY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H11F3N2O3/c14-13(15,16)21-7-3-4-9-8(6-7)12(20)18-5-1-2-10(18)11(19)17-9/h3-4,6,10H,1-2,5H2,(H,17,19)/t10-/m0/s1.
What are the key properties of (6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 300.24 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 122561800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).