2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide

C25H25N3O3S — CID 45166183

IUPAC2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESO=C1CC(C(=O)NCCN2Cc3ccccc3OC(c3ccsc3)C2)c2ccccc2N1
InChIInChI=1S/C25H25N3O3S/c29-24-13-20(19-6-2-3-7-21(19)27-24)25(30)26-10-11-28-14-17-5-1-4-8-22(17)31-23(15-28)18-9-12-32-16-18/h1-9,12,16,20,23H,10-11,13-15H2,(H,26,30)(H,27,29)
InChIKeySTWWTCDMRATCOF-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.93
Rot. Bonds5

About 2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide

2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 45166183) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID45166183
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESO=C1CC(C(=O)NCCN2Cc3ccccc3OC(c3ccsc3)C2)c2ccccc2N1
InChIInChI=1S/C25H25N3O3S/c29-24-13-20(19-6-2-3-7-21(19)27-24)25(30)26-10-11-28-14-17-5-1-4-8-22(17)31-23(15-28)18-9-12-32-16-18/h1-9,12,16,20,23H,10-11,13-15H2,(H,26,30)(H,27,29)
InChIKeySTWWTCDMRATCOF-UHFFFAOYSA-N
XLogP3.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide 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 2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of 2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide (CID 45166183) is 2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for 2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for 2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide is O=C1CC(C(=O)NCCN2Cc3ccccc3OC(c3ccsc3)C2)c2ccccc2N1.
What is the InChIKey of 2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is STWWTCDMRATCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c29-24-13-20(19-6-2-3-7-21(19)27-24)25(30)26-10-11-28-14-17-5-1-4-8-22(17)31-23(15-28)18-9-12-32-16-18/h1-9,12,16,20,23H,10-11,13-15H2,(H,26,30)(H,27,29).
What are the key properties of 2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide?
2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 45166183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).