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

C21H20ClFN2O3 — CID 40887459

IUPAC2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3c(F)cccc3Cl)cc21
InChIInChI=1S/C21H20ClFN2O3/c1-4-10-25-16-11-13(8-9-17(16)28-12-21(2,3)20(25)27)24-19(26)18-14(22)6-5-7-15(18)23/h4-9,11H,1,10,12H2,2-3H3,(H,24,26)
InChIKeyGPVIZPIOADXFCK-UHFFFAOYSA-N
MW402.85 g/mol
LogP4.67
Rot. Bonds4

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

2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide (PubChem CID 40887459) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is 2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide
PubChem CID40887459
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3c(F)cccc3Cl)cc21
InChIInChI=1S/C21H20ClFN2O3/c1-4-10-25-16-11-13(8-9-17(16)28-12-21(2,3)20(25)27)24-19(26)18-14(22)6-5-7-15(18)23/h4-9,11H,1,10,12H2,2-3H3,(H,24,26)
InChIKeyGPVIZPIOADXFCK-UHFFFAOYSA-N
XLogP4.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide with MolForge

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Related Compounds

2-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide
CID 40887561
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide
CID 40887439
1-(4-chlorophenyl)-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
CID 30378582
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378587
5-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-methoxybenzamide
CID 40887452
2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-5-nitrobenzamide
CID 40887445
1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
CID 30378635
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3,4-dimethoxybenzamide
CID 40887498
2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]benzamide
CID 40887678
4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887320
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-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 40887642

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide (CID 40887459) is 2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide is C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3c(F)cccc3Cl)cc21.
What is the InChIKey of 2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide?
The InChIKey is GPVIZPIOADXFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c1-4-10-25-16-11-13(8-9-17(16)28-12-21(2,3)20(25)27)24-19(26)18-14(22)6-5-7-15(18)23/h4-9,11H,1,10,12H2,2-3H3,(H,24,26).
What are the key properties of 2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide?
2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide has a molecular weight of 402.85 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide is sourced from PubChem (CID 40887459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).