(E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one

C24H38N2O4 — CID 143582583

IUPAC(E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCCCN1C(=O)CCOc2ccccc21.COC(CCC/C=C/C(C)(C)C)C(N)=O
InChIInChI=1S/C12H15NO2.C12H23NO2/c1-2-8-13-10-5-3-4-6-11(10)15-9-7-12(13)14;1-12(2,3)9-7-5-6-8-10(15-4)11(13)14/h3-6H,2,7-9H2,1H3;7,9-10H,5-6,8H2,1-4H3,(H2,13,14)/b;9-7+
InChIKeyFBBQUQSNXBNWPO-FXDYKFNQSA-N
MW418.58 g/mol
LogP4.47
Rot. Bonds8

About (E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one

(E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 143582583) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is (E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID143582583
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name(E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCCCN1C(=O)CCOc2ccccc21.COC(CCC/C=C/C(C)(C)C)C(N)=O
InChIInChI=1S/C12H15NO2.C12H23NO2/c1-2-8-13-10-5-3-4-6-11(10)15-9-7-12(13)14;1-12(2,3)9-7-5-6-8-10(15-4)11(13)14/h3-6H,2,7-9H2,1H3;7,9-10H,5-6,8H2,1-4H3,(H2,13,14)/b;9-7+
InChIKeyFBBQUQSNXBNWPO-FXDYKFNQSA-N
XLogP4.47
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-7-(2-bromophenyl)-2-methoxyhept-6-enamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 143582546
methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate
CID 43627739
5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 107507712
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
(E)-2-methoxyundec-6-enamide
CID 143582513
5-prop-2-enyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 143582572
3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide
CID 69319529
tert-butyl carbamate;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;molecular hydrogen
CID 144684381
ethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate
CID 18599696
methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate
CID 9427133
5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 113366563
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960

Frequently Asked Questions

What is the IUPAC name of (E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 143582583) is (E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one is CCCN1C(=O)CCOc2ccccc21.COC(CCC/C=C/C(C)(C)C)C(N)=O.
What is the InChIKey of (E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is FBBQUQSNXBNWPO-FXDYKFNQSA-N. The full InChI is InChI=1S/C12H15NO2.C12H23NO2/c1-2-8-13-10-5-3-4-6-11(10)15-9-7-12(13)14;1-12(2,3)9-7-5-6-8-10(15-4)11(13)14/h3-6H,2,7-9H2,1H3;7,9-10H,5-6,8H2,1-4H3,(H2,13,14)/b;9-7+.
What are the key properties of (E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one?
(E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 418.58 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methoxy-8,8-dimethylnon-6-enamide;5-propyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 143582583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).