9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C24H25Cl2N3O3 — CID 50914638

IUPAC9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCC(C)(C)CC(=O)N1CCN2C(=O)c3cc(-c4cc(Cl)cc(Cl)c4)ccc3NC(=O)C2C1
InChIInChI=1S/C24H25Cl2N3O3/c1-24(2,3)12-21(30)28-6-7-29-20(13-28)22(31)27-19-5-4-14(10-18(19)23(29)32)15-8-16(25)11-17(26)9-15/h4-5,8-11,20H,6-7,12-13H2,1-3H3,(H,27,31)
InChIKeyOWILZGBBLIJJGM-UHFFFAOYSA-N
MW474.39 g/mol
LogP4.70
Rot. Bonds2

About 9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 50914638) has the molecular formula C24H25Cl2N3O3 and a molecular weight of 474.39 g/mol. Its IUPAC name is 9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID50914638
Molecular FormulaC24H25Cl2N3O3
Molecular Weight474.39 g/mol
Exact Mass473.13
IUPAC Name9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCC(C)(C)CC(=O)N1CCN2C(=O)c3cc(-c4cc(Cl)cc(Cl)c4)ccc3NC(=O)C2C1
InChIInChI=1S/C24H25Cl2N3O3/c1-24(2,3)12-21(30)28-6-7-29-20(13-28)22(31)27-19-5-4-14(10-18(19)23(29)32)15-8-16(25)11-17(26)9-15/h4-5,8-11,20H,6-7,12-13H2,1-3H3,(H,27,31)
InChIKeyOWILZGBBLIJJGM-UHFFFAOYSA-N
XLogP4.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 50914638) is 9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for 9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is CC(C)(C)CC(=O)N1CCN2C(=O)c3cc(-c4cc(Cl)cc(Cl)c4)ccc3NC(=O)C2C1.
What is the InChIKey of 9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is OWILZGBBLIJJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O3/c1-24(2,3)12-21(30)28-6-7-29-20(13-28)22(31)27-19-5-4-14(10-18(19)23(29)32)15-8-16(25)11-17(26)9-15/h4-5,8-11,20H,6-7,12-13H2,1-3H3,(H,27,31).
What are the key properties of 9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 474.39 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 50914638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).