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

C22H21N3O2 — CID 118344864

IUPAC2-[(4S)-1,7-dimethyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1ccc(C2=N[C@@H](CC(N)=O)c3onc(C)c3-c3cccc(C)c32)cc1
InChIInChI=1S/C22H21N3O2/c1-12-7-9-15(10-8-12)21-19-13(2)5-4-6-16(19)20-14(3)25-27-22(20)17(24-21)11-18(23)26/h4-10,17H,11H2,1-3H3,(H2,23,26)/t17-/m0/s1
InChIKeyIRRCRECZORAAJX-KRWDZBQOSA-N
MW359.43 g/mol
LogP4.03
Rot. Bonds3

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

2-[(4S)-1,7-dimethyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (PubChem CID 118344864) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(4S)-1,7-dimethyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-1,7-dimethyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
PubChem CID118344864
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-[(4S)-1,7-dimethyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1ccc(C2=N[C@@H](CC(N)=O)c3onc(C)c3-c3cccc(C)c32)cc1
InChIInChI=1S/C22H21N3O2/c1-12-7-9-15(10-8-12)21-19-13(2)5-4-6-16(19)20-14(3)25-27-22(20)17(24-21)11-18(23)26/h4-10,17H,11H2,1-3H3,(H2,23,26)/t17-/m0/s1
InChIKeyIRRCRECZORAAJX-KRWDZBQOSA-N
XLogP4.03
TPSA81.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1,7-dimethyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The IUPAC name of 2-[(4S)-1,7-dimethyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (CID 118344864) is 2-[(4S)-1,7-dimethyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.
What is the SMILES notation for 2-[(4S)-1,7-dimethyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The canonical SMILES for 2-[(4S)-1,7-dimethyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is Cc1ccc(C2=N[C@@H](CC(N)=O)c3onc(C)c3-c3cccc(C)c32)cc1.
What is the InChIKey of 2-[(4S)-1,7-dimethyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The InChIKey is IRRCRECZORAAJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-12-7-9-15(10-8-12)21-19-13(2)5-4-6-16(19)20-14(3)25-27-22(20)17(24-21)11-18(23)26/h4-10,17H,11H2,1-3H3,(H2,23,26)/t17-/m0/s1.
What are the key properties of 2-[(4S)-1,7-dimethyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
2-[(4S)-1,7-dimethyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide has a molecular weight of 359.43 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1,7-dimethyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is sourced from PubChem (CID 118344864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).