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

C26H26N2O3 — CID 40886777

IUPACN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-naphthalen-1-ylacetamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3cccc4ccccc34)ccc21
InChIInChI=1S/C26H26N2O3/c1-4-14-28-22-13-12-20(16-23(22)31-17-26(2,3)25(28)30)27-24(29)15-19-10-7-9-18-8-5-6-11-21(18)19/h4-13,16H,1,14-15,17H2,2-3H3,(H,27,29)
InChIKeyXQSZOTXIVYLKLA-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.96
Rot. Bonds5

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

N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-naphthalen-1-ylacetamide (PubChem CID 40886777) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-naphthalen-1-ylacetamide
PubChem CID40886777
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-naphthalen-1-ylacetamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3cccc4ccccc34)ccc21
InChIInChI=1S/C26H26N2O3/c1-4-14-28-22-13-12-20(16-23(22)31-17-26(2,3)25(28)30)27-24(29)15-19-10-7-9-18-8-5-6-11-21(18)19/h4-13,16H,1,14-15,17H2,2-3H3,(H,27,29)
InChIKeyXQSZOTXIVYLKLA-UHFFFAOYSA-N
XLogP4.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-naphthalen-1-ylacetamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-naphthalen-1-ylacetamide (CID 40886777) is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-naphthalen-1-ylacetamide is C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3cccc4ccccc34)ccc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-naphthalen-1-ylacetamide?
The InChIKey is XQSZOTXIVYLKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-4-14-28-22-13-12-20(16-23(22)31-17-26(2,3)25(28)30)27-24(29)15-19-10-7-9-18-8-5-6-11-21(18)19/h4-13,16H,1,14-15,17H2,2-3H3,(H,27,29).
What are the key properties of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-naphthalen-1-ylacetamide?
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-naphthalen-1-ylacetamide has a molecular weight of 414.51 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-naphthalen-1-ylacetamide is sourced from PubChem (CID 40886777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).