(E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C24H29BrN2O4 — CID 143582546

IUPAC(E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)CCOc2ccccc21.COC(CCC/C=C/c1ccccc1Br)C(N)=O
InChIInChI=1S/C14H18BrNO2.C10H11NO2/c1-18-13(14(16)17)10-4-2-3-7-11-8-5-6-9-12(11)15;1-11-8-4-2-3-5-9(8)13-7-6-10(11)12/h3,5-9,13H,2,4,10H2,1H3,(H2,16,17);2-5H,6-7H2,1H3/b7-3+;
InChIKeyFHJCOPQQVHIJGH-CDQVLDCRSA-N
MW489.41 g/mol
LogP4.56
Rot. Bonds7

About (E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

(E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 143582546) has the molecular formula C24H29BrN2O4 and a molecular weight of 489.41 g/mol. Its IUPAC name is (E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID143582546
Molecular FormulaC24H29BrN2O4
Molecular Weight489.41 g/mol
Exact Mass488.13
IUPAC Name(E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)CCOc2ccccc21.COC(CCC/C=C/c1ccccc1Br)C(N)=O
InChIInChI=1S/C14H18BrNO2.C10H11NO2/c1-18-13(14(16)17)10-4-2-3-7-11-8-5-6-9-12(11)15;1-11-8-4-2-3-5-9(8)13-7-6-10(11)12/h3,5-9,13H,2,4,10H2,1H3,(H2,16,17);2-5H,6-7H2,1H3/b7-3+;
InChIKeyFHJCOPQQVHIJGH-CDQVLDCRSA-N
XLogP4.56
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 143582583
tert-butyl carbamate;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;molecular hydrogen
CID 144684381
1-(methoxymethyl)-1-methyl-3H-furo[3,4-c]pyridine-6-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 145408034
methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate
CID 43627739
1,1-dimethyl-3H-furo[3,4-c]pyridine-6-carboxamide;ethane;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 145225456
5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;2-methylpropane;4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 145225301
(2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide
CID 67328346
5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 144684504
(E)-2-methoxyundec-6-enamide
CID 143582513
5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 107507712
5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 113366563
5-chloro-1H-pyrazolo[4,3-b]pyridine-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 145225708

Frequently Asked Questions

What is the IUPAC name of (E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 143582546) is (E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)CCOc2ccccc21.COC(CCC/C=C/c1ccccc1Br)C(N)=O.
What is the InChIKey of (E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is FHJCOPQQVHIJGH-CDQVLDCRSA-N. The full InChI is InChI=1S/C14H18BrNO2.C10H11NO2/c1-18-13(14(16)17)10-4-2-3-7-11-8-5-6-9-12(11)15;1-11-8-4-2-3-5-9(8)13-7-6-10(11)12/h3,5-9,13H,2,4,10H2,1H3,(H2,16,17);2-5H,6-7H2,1H3/b7-3+;.
What are the key properties of (E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
(E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 489.41 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 143582546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).