5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C21H20ClN3O4 — CID 144684504

IUPAC5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)CCOc2ccccc21.NC(=O)c1cc(Cc2ccc(Cl)cc2)on1
InChIInChI=1S/C11H9ClN2O2.C10H11NO2/c12-8-3-1-7(2-4-8)5-9-6-10(11(13)15)14-16-9;1-11-8-4-2-3-5-9(8)13-7-6-10(11)12/h1-4,6H,5H2,(H2,13,15);2-5H,6-7H2,1H3
InChIKeyWSJXTYSEOUYTAW-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.45
Rot. Bonds3

About 5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 144684504) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID144684504
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)CCOc2ccccc21.NC(=O)c1cc(Cc2ccc(Cl)cc2)on1
InChIInChI=1S/C11H9ClN2O2.C10H11NO2/c12-8-3-1-7(2-4-8)5-9-6-10(11(13)15)14-16-9;1-11-8-4-2-3-5-9(8)13-7-6-10(11)12/h1-4,6H,5H2,(H2,13,15);2-5H,6-7H2,1H3
InChIKeyWSJXTYSEOUYTAW-UHFFFAOYSA-N
XLogP3.45
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one 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

5-chloro-1H-pyrazolo[4,3-b]pyridine-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 145225708
1,1-dimethyl-3H-furo[3,4-c]pyridine-6-carboxamide;ethane;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 145225456
tert-butyl carbamate;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;molecular hydrogen
CID 144684381
1-(methoxymethyl)-1-methyl-3H-furo[3,4-c]pyridine-6-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 145408034
5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;2-methylpropane;4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 145225301
5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide
CID 145407982
3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
CID 82232417
7,8-dichloro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82232150
2-(2-fluorophenyl)-N-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]acetamide
CID 110783886
5-benzyl-1H-1,2,4-triazole-3-carboxamide;7-[(Z)-2-chloro-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 153360138
1-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-3-phenylurea
CID 110774643
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-3-phenylpropanamide
CID 110778369

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 144684504) is 5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)CCOc2ccccc21.NC(=O)c1cc(Cc2ccc(Cl)cc2)on1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is WSJXTYSEOUYTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2.C10H11NO2/c12-8-3-1-7(2-4-8)5-9-6-10(11(13)15)14-16-9;1-11-8-4-2-3-5-9(8)13-7-6-10(11)12/h1-4,6H,5H2,(H2,13,15);2-5H,6-7H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 413.86 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 144684504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).