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

C22H21N3O3 — CID 57344503

IUPAC2-[(4S)-6-(4-methoxyphenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCOc1ccc(C2=N[C@@H](CC(N)=O)c3onc(C)c3-c3cccc(C)c32)cc1
InChIInChI=1S/C22H21N3O3/c1-12-5-4-6-16-19(12)21(14-7-9-15(27-3)10-8-14)24-17(11-18(23)26)22-20(16)13(2)25-28-22/h4-10,17H,11H2,1-3H3,(H2,23,26)/t17-/m0/s1
InChIKeyGSSWLJIIJREKCS-KRWDZBQOSA-N
MW375.43 g/mol
LogP3.73
Rot. Bonds4

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

2-[(4S)-6-(4-methoxyphenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (PubChem CID 57344503) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[(4S)-6-(4-methoxyphenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-6-(4-methoxyphenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
PubChem CID57344503
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name2-[(4S)-6-(4-methoxyphenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCOc1ccc(C2=N[C@@H](CC(N)=O)c3onc(C)c3-c3cccc(C)c32)cc1
InChIInChI=1S/C22H21N3O3/c1-12-5-4-6-16-19(12)21(14-7-9-15(27-3)10-8-14)24-17(11-18(23)26)22-20(16)13(2)25-28-22/h4-10,17H,11H2,1-3H3,(H2,23,26)/t17-/m0/s1
InChIKeyGSSWLJIIJREKCS-KRWDZBQOSA-N
XLogP3.73
TPSA90.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-methoxyphenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The IUPAC name of 2-[(4S)-6-(4-methoxyphenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (CID 57344503) is 2-[(4S)-6-(4-methoxyphenyl)-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-methoxyphenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The canonical SMILES for 2-[(4S)-6-(4-methoxyphenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is COc1ccc(C2=N[C@@H](CC(N)=O)c3onc(C)c3-c3cccc(C)c32)cc1.
What is the InChIKey of 2-[(4S)-6-(4-methoxyphenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The InChIKey is GSSWLJIIJREKCS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-12-5-4-6-16-19(12)21(14-7-9-15(27-3)10-8-14)24-17(11-18(23)26)22-20(16)13(2)25-28-22/h4-10,17H,11H2,1-3H3,(H2,23,26)/t17-/m0/s1.
What are the key properties of 2-[(4S)-6-(4-methoxyphenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
2-[(4S)-6-(4-methoxyphenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide has a molecular weight of 375.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-(4-methoxyphenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is sourced from PubChem (CID 57344503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).