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

C28H22F3N3O4 — CID 169133761

IUPAC3-(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
SMILESO=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)C3=CC4C=CC=CC4O3)CC12
InChIInChI=1S/C28H22F3N3O4/c29-28(30,31)19-6-3-5-16(12-19)17-8-9-21-20(13-17)26(36)34-11-10-33(15-22(34)25(35)32-21)27(37)24-14-18-4-1-2-7-23(18)38-24/h1-9,12-14,18,22-23H,10-11,15H2,(H,32,35)
InChIKeyIWYQAPFJZUXJKD-UHFFFAOYSA-N
MW521.50 g/mol
LogP4.00
Rot. Bonds2

About 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

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 (PubChem CID 169133761) has the molecular formula C28H22F3N3O4 and a molecular weight of 521.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID169133761
Molecular FormulaC28H22F3N3O4
Molecular Weight521.50 g/mol
Exact Mass521.16
IUPAC Name3-(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
SMILESO=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)C3=CC4C=CC=CC4O3)CC12
InChIInChI=1S/C28H22F3N3O4/c29-28(30,31)19-6-3-5-16(12-19)17-8-9-21-20(13-17)26(36)34-11-10-33(15-22(34)25(35)32-21)27(37)24-14-18-4-1-2-7-23(18)38-24/h1-9,12-14,18,22-23H,10-11,15H2,(H,32,35)
InChIKeyIWYQAPFJZUXJKD-UHFFFAOYSA-N
XLogP4.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)C3=CC4C=CC=CC4O3)CC12.
What is the InChIKey of 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?
The InChIKey is IWYQAPFJZUXJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O4/c29-28(30,31)19-6-3-5-16(12-19)17-8-9-21-20(13-17)26(36)34-11-10-33(15-22(34)25(35)32-21)27(37)24-14-18-4-1-2-7-23(18)38-24/h1-9,12-14,18,22-23H,10-11,15H2,(H,32,35).
What are the key properties of 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?
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 has a molecular weight of 521.50 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169133761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).