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

C21H19N3O3 — CID 57344509

IUPAC2-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCOc1ccc(C2=N[C@@H](CC(N)=O)c3onc(C)c3-c3ccccc32)cc1
InChIInChI=1S/C21H19N3O3/c1-12-19-15-5-3-4-6-16(15)20(13-7-9-14(26-2)10-8-13)23-17(11-18(22)25)21(19)27-24-12/h3-10,17H,11H2,1-2H3,(H2,22,25)/t17-/m0/s1
InChIKeySDHINOITGMAFLF-KRWDZBQOSA-N
MW361.40 g/mol
LogP3.43
Rot. Bonds4

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

2-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (PubChem CID 57344509) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
PubChem CID57344509
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name2-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCOc1ccc(C2=N[C@@H](CC(N)=O)c3onc(C)c3-c3ccccc32)cc1
InChIInChI=1S/C21H19N3O3/c1-12-19-15-5-3-4-6-16(15)20(13-7-9-14(26-2)10-8-13)23-17(11-18(22)25)21(19)27-24-12/h3-10,17H,11H2,1-2H3,(H2,22,25)/t17-/m0/s1
InChIKeySDHINOITGMAFLF-KRWDZBQOSA-N
XLogP3.43
TPSA90.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pelabresib Anhydrous
CID 57389999
Pelabresib
CID 118591411
3,4-Bis(4-methoxyphenyl)-5-methylisoxazole
CID 3954928
3,4-Bis(4-methoxyphenyl)-1,2-oxazol-5-amine
CID 93767862
3-(4-Fluorophenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine
CID 43335949
2-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
CID 57344433
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
CID 57344612
2-[(4S)-6-(4-cyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
CID 57390001
2-[(4S)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
CID 121424073
4-(6,7-Dimethoxy-3,4-dihydroisoquinolin-1-yl)-5-methyl-3-phenyl-1,2-oxazole
CID 2797018
N-[1-(4-Methoxyphenyl)ethyl]-3-methyl-5-(2-methylphenyl)-1,2-oxazole-4-carboxamide
CID 46097248
4-[4-(4-Methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]aniline
CID 155552862

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The IUPAC name of 2-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (CID 57344509) is 2-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.
What is the SMILES notation for 2-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The canonical SMILES for 2-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is COc1ccc(C2=N[C@@H](CC(N)=O)c3onc(C)c3-c3ccccc32)cc1.
What is the InChIKey of 2-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The InChIKey is SDHINOITGMAFLF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-12-19-15-5-3-4-6-16(15)20(13-7-9-14(26-2)10-8-13)23-17(11-18(22)25)21(19)27-24-12/h3-10,17H,11H2,1-2H3,(H2,22,25)/t17-/m0/s1.
What are the key properties of 2-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
2-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide has a molecular weight of 361.40 g/mol, XLogP of 3.43, 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-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is sourced from PubChem (CID 57344509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).