ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate

C22H19ClN2O3 — CID 57344513

IUPACethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c1noc2C
InChIInChI=1S/C22H19ClN2O3/c1-3-27-19(26)12-18-22-20(13(2)28-25-22)16-6-4-5-7-17(16)21(24-18)14-8-10-15(23)11-9-14/h4-11,18H,3,12H2,1-2H3/t18-/m0/s1
InChIKeyGEOYGDRLMBJIKZ-SFHVURJKSA-N
MW394.86 g/mol
LogP5.15
Rot. Bonds4

About ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate

ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate (PubChem CID 57344513) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate
PubChem CID57344513
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Nameethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c1noc2C
InChIInChI=1S/C22H19ClN2O3/c1-3-27-19(26)12-18-22-20(13(2)28-25-22)16-6-4-5-7-17(16)21(24-18)14-8-10-15(23)11-9-14/h4-11,18H,3,12H2,1-2H3/t18-/m0/s1
InChIKeyGEOYGDRLMBJIKZ-SFHVURJKSA-N
XLogP5.15
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.86
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate 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

Pelabresib Anhydrous
CID 57389999
Pelabresib
CID 118591411
6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine
CID 67951243
N-(benzoyloxy)-N-{(E)-1-[3-(4-chlorophenyl)-5-isoxazolyl]ethylidene}amine
CID 5524753
2-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
CID 57344433
tert-butyl 2-((4S)-6-(4-chlorophenyl)-1-methyl-4H-benzo[c]isoxazolo[4,5-e]azepin-4-yl)acetate
CID 57344511
tert-butyl 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
CID 57389111
2-((4S)-6-(4-chlorophenyl)-1-methyl-4H-benzo[c]isoxazolo[4,5-e]azepin-4-yl)-N-ethylacetamide
CID 57389113
6-(4-chlorophenyl)-1-methyl-4H-benzo[c]isoxazolo[4,5-e]azepine-4-carboxamide
CID 67951256
6-(4-chlorophenyl)-1-methyl-4H-benzo[c]isoxazolo[4,3-e]azepine
CID 67951267
3-((4S)-6-(4-chlorophenyl)-1-methyl-4H-benzo[c]isoxazolo[4,5-e]azepin-4-yl)-1,1,1-trifluoropropan-2-amine
CID 67971623
2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(2-methoxyethyl)acetamide
CID 90320874

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate?
The IUPAC name of ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate (CID 57344513) is ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate is CCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c1noc2C.
What is the InChIKey of ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate?
The InChIKey is GEOYGDRLMBJIKZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-3-27-19(26)12-18-22-20(13(2)28-25-22)16-6-4-5-7-17(16)21(24-18)14-8-10-15(23)11-9-14/h4-11,18H,3,12H2,1-2H3/t18-/m0/s1.
What are the key properties of ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate?
ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate has a molecular weight of 394.86 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate is sourced from PubChem (CID 57344513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).