2-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

C21H18ClN3O2 — CID 57344433

IUPAC2-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1cccc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1onc(C)c1-2
InChIInChI=1S/C21H18ClN3O2/c1-11-4-3-5-15-18(11)20(13-6-8-14(22)9-7-13)24-16(10-17(23)26)21-19(15)12(2)25-27-21/h3-9,16H,10H2,1-2H3,(H2,23,26)/t16-/m0/s1
InChIKeyOUXBNZXYJPAAPJ-INIZCTEOSA-N
MW379.85 g/mol
LogP4.38
Rot. Bonds3

About 2-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

2-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (PubChem CID 57344433) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
PubChem CID57344433
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1cccc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1onc(C)c1-2
InChIInChI=1S/C21H18ClN3O2/c1-11-4-3-5-15-18(11)20(13-6-8-14(22)9-7-13)24-16(10-17(23)26)21-19(15)12(2)25-27-21/h3-9,16H,10H2,1-2H3,(H2,23,26)/t16-/m0/s1
InChIKeyOUXBNZXYJPAAPJ-INIZCTEOSA-N
XLogP4.38
TPSA81.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.38
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)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (CID 57344433) is 2-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.
What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is Cc1cccc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1onc(C)c1-2.
What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The InChIKey is OUXBNZXYJPAAPJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-11-4-3-5-15-18(11)20(13-6-8-14(22)9-7-13)24-16(10-17(23)26)21-19(15)12(2)25-27-21/h3-9,16H,10H2,1-2H3,(H2,23,26)/t16-/m0/s1.
What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
2-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide has a molecular weight of 379.85 g/mol, XLogP of 4.38, 3 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)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is sourced from PubChem (CID 57344433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).