2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

C21H18ClN3O3 — CID 57344612

IUPAC2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1onc(C)c1-2
InChIInChI=1S/C21H18ClN3O3/c1-11-19-15-8-7-14(27-2)9-16(15)20(12-3-5-13(22)6-4-12)24-17(10-18(23)26)21(19)28-25-11/h3-9,17H,10H2,1-2H3,(H2,23,26)/t17-/m0/s1
InChIKeyPIUIYDIJKKQYAX-KRWDZBQOSA-N
MW395.85 g/mol
LogP4.08
Rot. Bonds4

About 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (PubChem CID 57344612) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
PubChem CID57344612
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1onc(C)c1-2
InChIInChI=1S/C21H18ClN3O3/c1-11-19-15-8-7-14(27-2)9-16(15)20(12-3-5-13(22)6-4-12)24-17(10-18(23)26)21(19)28-25-11/h3-9,17H,10H2,1-2H3,(H2,23,26)/t17-/m0/s1
InChIKeyPIUIYDIJKKQYAX-KRWDZBQOSA-N
XLogP4.08
TPSA90.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.08
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-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (CID 57344612) is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.
What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1onc(C)c1-2.
What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The InChIKey is PIUIYDIJKKQYAX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-11-19-15-8-7-14(27-2)9-16(15)20(12-3-5-13(22)6-4-12)24-17(10-18(23)26)21(19)28-25-11/h3-9,17H,10H2,1-2H3,(H2,23,26)/t17-/m0/s1.
What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide has a molecular weight of 395.85 g/mol, XLogP of 4.08, 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-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is sourced from PubChem (CID 57344612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).