8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C15H18N2O2 — CID 57108938

IUPAC8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCC1CC2C(=O)Nc3ccccc3C(=O)N2C1(C)C
InChIInChI=1S/C15H18N2O2/c1-9-8-12-13(18)16-11-7-5-4-6-10(11)14(19)17(12)15(9,2)3/h4-7,9,12H,8H2,1-3H3,(H,16,18)
InChIKeyMWCZYUACERBYRC-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.27
Rot. Bonds

About 8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 57108938) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID57108938
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCC1CC2C(=O)Nc3ccccc3C(=O)N2C1(C)C
InChIInChI=1S/C15H18N2O2/c1-9-8-12-13(18)16-11-7-5-4-6-10(11)14(19)17(12)15(9,2)3/h4-7,9,12H,8H2,1-3H3,(H,16,18)
InChIKeyMWCZYUACERBYRC-UHFFFAOYSA-N
XLogP2.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 24697904
2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
CID 92977923
4-(2,6-dioxopiperidin-3-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 130431899
(6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 11941410
(3R)-3-(methylamino)-1H-quinoline-2,4-dione
CID 7260871
[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium
CID 7142453
2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione
CID 13375158
N-[(6aR,8R)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide
CID 163129546
3-amino-2-methyl-1,2-dihydroquinazolin-4-one
CID 126639334
2-(3-methylazetidin-3-yl)isoindole-1,3-dione
CID 131014758
3a,5-dihydro-3H-imidazo[4,5-c]quinoline-2,4-dione
CID 138115458
2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 19917714

Frequently Asked Questions

What is the IUPAC name of 8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of 8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 57108938) is 8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for 8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for 8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is CC1CC2C(=O)Nc3ccccc3C(=O)N2C1(C)C.
What is the InChIKey of 8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is MWCZYUACERBYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-9-8-12-13(18)16-11-7-5-4-6-10(11)14(19)17(12)15(9,2)3/h4-7,9,12H,8H2,1-3H3,(H,16,18).
What are the key properties of 8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 258.32 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 57108938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).