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

C12H12N2O3 — CID 2755917

IUPAC(6aS,8R)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESO=C1Nc2ccccc2C(=O)N2C[C@H](O)C[C@@H]12
InChIInChI=1S/C12H12N2O3/c15-7-5-10-11(16)13-9-4-2-1-3-8(9)12(17)14(10)6-7/h1-4,7,10,15H,5-6H2,(H,13,16)/t7-,10+/m1/s1
InChIKeyQMZBNOQLELVDQU-XCBNKYQSSA-N
MW232.24 g/mol
LogP0.21
Rot. Bonds

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

(6aS,8R)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 2755917) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (6aS,8R)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS,8R)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID2755917
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(6aS,8R)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESO=C1Nc2ccccc2C(=O)N2C[C@H](O)C[C@@H]12
InChIInChI=1S/C12H12N2O3/c15-7-5-10-11(16)13-9-4-2-1-3-8(9)12(17)14(10)6-7/h1-4,7,10,15H,5-6H2,(H,13,16)/t7-,10+/m1/s1
InChIKeyQMZBNOQLELVDQU-XCBNKYQSSA-N
XLogP0.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aS,8R)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS,8R)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 2755917) is (6aS,8R)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS,8R)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS,8R)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is O=C1Nc2ccccc2C(=O)N2C[C@H](O)C[C@@H]12.
What is the InChIKey of (6aS,8R)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is QMZBNOQLELVDQU-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-7-5-10-11(16)13-9-4-2-1-3-8(9)12(17)14(10)6-7/h1-4,7,10,15H,5-6H2,(H,13,16)/t7-,10+/m1/s1.
What are the key properties of (6aS,8R)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS,8R)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 232.24 g/mol, XLogP of 0.21, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8R)-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 2755917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).