N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide

C23H26N2O5 — CID 40886798

IUPACN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccccc3OC)ccc21
InChIInChI=1S/C23H26N2O5/c1-5-12-25-17-11-10-16(13-20(17)30-15-23(2,3)22(25)27)24-21(26)14-29-19-9-7-6-8-18(19)28-4/h5-11,13H,1,12,14-15H2,2-4H3,(H,24,26)
InChIKeyLOEZWBHYQMIRLG-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.65
Rot. Bonds7

About N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide

N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide (PubChem CID 40886798) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide
PubChem CID40886798
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccccc3OC)ccc21
InChIInChI=1S/C23H26N2O5/c1-5-12-25-17-11-10-16(13-20(17)30-15-23(2,3)22(25)27)24-21(26)14-29-19-9-7-6-8-18(19)28-4/h5-11,13H,1,12,14-15H2,2-4H3,(H,24,26)
InChIKeyLOEZWBHYQMIRLG-UHFFFAOYSA-N
XLogP3.65
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-(2-methoxyphenoxy)acetamide
CID 40887410
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-naphthalen-1-ylacetamide
CID 40886777
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide
CID 40887439
[2-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)carbamoyl]phenyl] acetate
CID 40886745
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide
CID 40956748
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3,4-dimethoxybenzamide
CID 40887498
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
CID 30377529
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide
CID 40886780
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-ethoxynaphthalene-1-carboxamide
CID 40886723
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 30377507
1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
CID 30378635
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378587

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide (CID 40886798) is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide is C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccccc3OC)ccc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide?
The InChIKey is LOEZWBHYQMIRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-5-12-25-17-11-10-16(13-20(17)30-15-23(2,3)22(25)27)24-21(26)14-29-19-9-7-6-8-18(19)28-4/h5-11,13H,1,12,14-15H2,2-4H3,(H,24,26).
What are the key properties of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide?
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide has a molecular weight of 410.47 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide is sourced from PubChem (CID 40886798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).