N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide

C23H26N2O5 — CID 40887439

IUPACN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3c(OC)cccc3OC)cc21
InChIInChI=1S/C23H26N2O5/c1-6-12-25-16-13-15(10-11-17(16)30-14-23(2,3)22(25)27)24-21(26)20-18(28-4)8-7-9-19(20)29-5/h6-11,13H,1,12,14H2,2-5H3,(H,24,26)
InChIKeySZFYXUOBOBCZRX-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.89
Rot. Bonds6

About N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide

N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide (PubChem CID 40887439) 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-7-yl)-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide
PubChem CID40887439
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-7-yl)-2,6-dimethoxybenzamide
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3c(OC)cccc3OC)cc21
InChIInChI=1S/C23H26N2O5/c1-6-12-25-16-13-15(10-11-17(16)30-14-23(2,3)22(25)27)24-21(26)20-18(28-4)8-7-9-19(20)29-5/h6-11,13H,1,12,14H2,2-5H3,(H,24,26)
InChIKeySZFYXUOBOBCZRX-UHFFFAOYSA-N
XLogP3.89
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-7-yl)-2,6-dimethoxybenzamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide (CID 40887439) is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide is C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3c(OC)cccc3OC)cc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide?
The InChIKey is SZFYXUOBOBCZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-6-12-25-16-13-15(10-11-17(16)30-14-23(2,3)22(25)27)24-21(26)20-18(28-4)8-7-9-19(20)29-5/h6-11,13H,1,12,14H2,2-5H3,(H,24,26).
What are the key properties of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide?
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide has a molecular weight of 410.47 g/mol, XLogP of 3.89, 6 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-7-yl)-2,6-dimethoxybenzamide is sourced from PubChem (CID 40887439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).