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

C12H12N2O2 — CID 11820613

IUPAC6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione
SMILESO=C1Nc2ccccc2CN2C(=O)CCC12
InChIInChI=1S/C12H12N2O2/c15-11-6-5-10-12(16)13-9-4-2-1-3-8(9)7-14(10)11/h1-4,10H,5-7H2,(H,13,16)
InChIKeyQIXZDVWCHNNMDZ-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.13
Rot. Bonds

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

6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione (PubChem CID 11820613) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione.

Molecular Properties

Compound Name6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione
PubChem CID11820613
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione
SMILESO=C1Nc2ccccc2CN2C(=O)CCC12
InChIInChI=1S/C12H12N2O2/c15-11-6-5-10-12(16)13-9-4-2-1-3-8(9)7-14(10)11/h1-4,10H,5-7H2,(H,13,16)
InChIKeyQIXZDVWCHNNMDZ-UHFFFAOYSA-N
XLogP1.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid
CID 129427540
3-(3-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313630
(3S)-3-(4-hydroxypiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124681414
3-(4-acetylpiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313626
3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314517
3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313632
3-(3-methylidene-1H-isoindol-2-yl)piperidine-2,6-dione
CID 165027847
(3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 164632274
(3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 51721884
2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 3127917

Frequently Asked Questions

What is the IUPAC name of 6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione?
The IUPAC name of 6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione (CID 11820613) is 6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione.
What is the SMILES notation for 6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione?
The canonical SMILES for 6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione is O=C1Nc2ccccc2CN2C(=O)CCC12.
What is the InChIKey of 6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione?
The InChIKey is QIXZDVWCHNNMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-11-6-5-10-12(16)13-9-4-2-1-3-8(9)7-14(10)11/h1-4,10H,5-7H2,(H,13,16).
What are the key properties of 6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione?
6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione has a molecular weight of 216.24 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione is sourced from PubChem (CID 11820613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).