9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C28H25ClFN3O3 — CID 67498153

IUPAC9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCC(C)(C(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4F)ccc3NC(=O)C2C1)c1ccccc1
InChIInChI=1S/C28H25ClFN3O3/c1-28(2,18-6-4-3-5-7-18)27(36)32-12-13-33-24(16-32)25(34)31-23-11-8-17(14-21(23)26(33)35)20-10-9-19(29)15-22(20)30/h3-11,14-15,24H,12-13,16H2,1-2H3,(H,31,34)
InChIKeyJDTQKKACCOWZFF-UHFFFAOYSA-N
MW505.98 g/mol
LogP4.73
Rot. Bonds3

About 9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 67498153) has the molecular formula C28H25ClFN3O3 and a molecular weight of 505.98 g/mol. Its IUPAC name is 9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID67498153
Molecular FormulaC28H25ClFN3O3
Molecular Weight505.98 g/mol
Exact Mass505.16
IUPAC Name9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCC(C)(C(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4F)ccc3NC(=O)C2C1)c1ccccc1
InChIInChI=1S/C28H25ClFN3O3/c1-28(2,18-6-4-3-5-7-18)27(36)32-12-13-33-24(16-32)25(34)31-23-11-8-17(14-21(23)26(33)35)20-10-9-19(29)15-22(20)30/h3-11,14-15,24H,12-13,16H2,1-2H3,(H,31,34)
InChIKeyJDTQKKACCOWZFF-UHFFFAOYSA-N
XLogP4.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-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

Frequently Asked Questions

What is the IUPAC name of 9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 67498153) is 9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for 9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is CC(C)(C(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4F)ccc3NC(=O)C2C1)c1ccccc1.
What is the InChIKey of 9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is JDTQKKACCOWZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O3/c1-28(2,18-6-4-3-5-7-18)27(36)32-12-13-33-24(16-32)25(34)31-23-11-8-17(14-21(23)26(33)35)20-10-9-19(29)15-22(20)30/h3-11,14-15,24H,12-13,16H2,1-2H3,(H,31,34).
What are the key properties of 9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 505.98 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 67498153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).