4-[4-(dimethylamino)phenyl]-5H-1,4-benzoxazepin-3-one

C17H18N2O2 — CID 53152481

IUPAC4-[4-(dimethylamino)phenyl]-5H-1,4-benzoxazepin-3-one
SMILESCN(C)c1ccc(N2Cc3ccccc3OCC2=O)cc1
InChIInChI=1S/C17H18N2O2/c1-18(2)14-7-9-15(10-8-14)19-11-13-5-3-4-6-16(13)21-12-17(19)20/h3-10H,11-12H2,1-2H3
InChIKeyPFDCSXZKNVIESJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.68
Rot. Bonds2

About 4-[4-(dimethylamino)phenyl]-5H-1,4-benzoxazepin-3-one

4-[4-(dimethylamino)phenyl]-5H-1,4-benzoxazepin-3-one (PubChem CID 53152481) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-5H-1,4-benzoxazepin-3-one
PubChem CID53152481
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[4-(dimethylamino)phenyl]-5H-1,4-benzoxazepin-3-one
SMILESCN(C)c1ccc(N2Cc3ccccc3OCC2=O)cc1
InChIInChI=1S/C17H18N2O2/c1-18(2)14-7-9-15(10-8-14)19-11-13-5-3-4-6-16(13)21-12-17(19)20/h3-10H,11-12H2,1-2H3
InChIKeyPFDCSXZKNVIESJ-UHFFFAOYSA-N
XLogP2.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(dimethylamino)phenyl]-9-ethoxy-5H-1,4-benzoxazepin-3-one
CID 53335566
4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one
CID 53335526
1-[4-(dimethylamino)phenyl]pyrrolidine-2,4-dione
CID 79516096
1-[4-(dimethylamino)phenyl]piperazine-2,5-dione
CID 64955126
7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
CID 53152482
4-benzyl-5H-1,4-benzoxazepin-3-one
CID 22665722
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline
CID 110454622
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 27861366
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9305476
methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate
CID 139023814
4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one
CID 53152521
7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
CID 53152730

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-5H-1,4-benzoxazepin-3-one (CID 53152481) is 4-[4-(dimethylamino)phenyl]-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-5H-1,4-benzoxazepin-3-one is CN(C)c1ccc(N2Cc3ccccc3OCC2=O)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-5H-1,4-benzoxazepin-3-one?
The InChIKey is PFDCSXZKNVIESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-18(2)14-7-9-15(10-8-14)19-11-13-5-3-4-6-16(13)21-12-17(19)20/h3-10H,11-12H2,1-2H3.
What are the key properties of 4-[4-(dimethylamino)phenyl]-5H-1,4-benzoxazepin-3-one?
4-[4-(dimethylamino)phenyl]-5H-1,4-benzoxazepin-3-one has a molecular weight of 282.34 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 53152481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).