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

C12H11FN2O2 — CID 70449278

IUPAC(6aS)-2-fluoro-6,6a,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-7,11-dione
SMILESO=C1CCN2C(=O)c3cc(F)ccc3NC[C@@H]12
InChIInChI=1S/C12H11FN2O2/c13-7-1-2-9-8(5-7)12(17)15-4-3-11(16)10(15)6-14-9/h1-2,5,10,14H,3-4,6H2/t10-/m0/s1
InChIKeyFCUNPYDUHUCWSI-JTQLQIEISA-N
MW234.23 g/mol
LogP1.03
Rot. Bonds

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

(6aS)-2-fluoro-6,6a,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-7,11-dione (PubChem CID 70449278) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is (6aS)-2-fluoro-6,6a,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-7,11-dione.

Molecular Properties

Compound Name(6aS)-2-fluoro-6,6a,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-7,11-dione
PubChem CID70449278
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name(6aS)-2-fluoro-6,6a,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-7,11-dione
SMILESO=C1CCN2C(=O)c3cc(F)ccc3NC[C@@H]12
InChIInChI=1S/C12H11FN2O2/c13-7-1-2-9-8(5-7)12(17)15-4-3-11(16)10(15)6-14-9/h1-2,5,10,14H,3-4,6H2/t10-/m0/s1
InChIKeyFCUNPYDUHUCWSI-JTQLQIEISA-N
XLogP1.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aS)-2-fluoro-6,6a,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-7,11-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-fluoro-6,6a,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-7,11-dione?
The IUPAC name of (6aS)-2-fluoro-6,6a,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-7,11-dione (CID 70449278) is (6aS)-2-fluoro-6,6a,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-7,11-dione.
What is the SMILES notation for (6aS)-2-fluoro-6,6a,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-7,11-dione?
The canonical SMILES for (6aS)-2-fluoro-6,6a,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-7,11-dione is O=C1CCN2C(=O)c3cc(F)ccc3NC[C@@H]12.
What is the InChIKey of (6aS)-2-fluoro-6,6a,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-7,11-dione?
The InChIKey is FCUNPYDUHUCWSI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11FN2O2/c13-7-1-2-9-8(5-7)12(17)15-4-3-11(16)10(15)6-14-9/h1-2,5,10,14H,3-4,6H2/t10-/m0/s1.
What are the key properties of (6aS)-2-fluoro-6,6a,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-7,11-dione?
(6aS)-2-fluoro-6,6a,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-7,11-dione has a molecular weight of 234.23 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-fluoro-6,6a,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-7,11-dione is sourced from PubChem (CID 70449278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).