2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide

C22H20ClN3O2 — CID 57389113

IUPAC2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c(C)noc21
InChIInChI=1S/C22H20ClN3O2/c1-3-24-19(27)12-18-22-20(13(2)26-28-22)16-6-4-5-7-17(16)21(25-18)14-8-10-15(23)11-9-14/h4-11,18H,3,12H2,1-2H3,(H,24,27)/t18-/m0/s1
InChIKeyPHFIMPXSIQVDFQ-SFHVURJKSA-N
MW393.87 g/mol
LogP4.72
Rot. Bonds4

About 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide

2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide (PubChem CID 57389113) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide
PubChem CID57389113
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c(C)noc21
InChIInChI=1S/C22H20ClN3O2/c1-3-24-19(27)12-18-22-20(13(2)26-28-22)16-6-4-5-7-17(16)21(25-18)14-8-10-15(23)11-9-14/h4-11,18H,3,12H2,1-2H3,(H,24,27)/t18-/m0/s1
InChIKeyPHFIMPXSIQVDFQ-SFHVURJKSA-N
XLogP4.72
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide?
The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide (CID 57389113) is 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c(C)noc21.
What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide?
The InChIKey is PHFIMPXSIQVDFQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-3-24-19(27)12-18-22-20(13(2)26-28-22)16-6-4-5-7-17(16)21(25-18)14-8-10-15(23)11-9-14/h4-11,18H,3,12H2,1-2H3,(H,24,27)/t18-/m0/s1.
What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide?
2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide has a molecular weight of 393.87 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 57389113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).