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

C23H20F3N3O3 — CID 3859001

IUPAC3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)C3CC3)CC12
InChIInChI=1S/C23H20F3N3O3/c24-23(25,26)16-3-1-2-14(10-16)15-6-7-18-17(11-15)22(32)29-9-8-28(21(31)13-4-5-13)12-19(29)20(30)27-18/h1-3,6-7,10-11,13,19H,4-5,8-9,12H2,(H,27,30)
InChIKeyZFFTXUNASAKYNR-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.39
Rot. Bonds2

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

3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 3859001) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is 3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID3859001
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)C3CC3)CC12
InChIInChI=1S/C23H20F3N3O3/c24-23(25,26)16-3-1-2-14(10-16)15-6-7-18-17(11-15)22(32)29-9-8-28(21(31)13-4-5-13)12-19(29)20(30)27-18/h1-3,6-7,10-11,13,19H,4-5,8-9,12H2,(H,27,30)
InChIKeyZFFTXUNASAKYNR-UHFFFAOYSA-N
XLogP3.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide
CID 3533369
5,11-dioxo-N-phenyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 3816654
3-(pyrazine-2-carbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3676351
(4aR)-3-(cyclopropanecarbonyl)-9-(2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884187
(4aR)-3-[4-(dimethylamino)benzoyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7051636
5-[(4aS)-5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 7143025
(4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884183
3-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133761
9-[3-(trifluoromethyl)phenyl]-3-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133688
4-[2-[5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]-3,5-dimethylbenzonitrile
CID 169133562
9-(4-methylsulfanylphenyl)-3-(piperidine-4-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 73138533
3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133605

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 3859001) is 3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for 3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)C3CC3)CC12.
What is the InChIKey of 3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is ZFFTXUNASAKYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c24-23(25,26)16-3-1-2-14(10-16)15-6-7-18-17(11-15)22(32)29-9-8-28(21(31)13-4-5-13)12-19(29)20(30)27-18/h1-3,6-7,10-11,13,19H,4-5,8-9,12H2,(H,27,30).
What are the key properties of 3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 443.43 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 3859001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).