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

C21H20ClN3O5 — CID 40887445

IUPAC2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-5-nitrobenzamide
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc21
InChIInChI=1S/C21H20ClN3O5/c1-4-9-24-17-10-13(5-8-18(17)30-12-21(2,3)20(24)27)23-19(26)15-11-14(25(28)29)6-7-16(15)22/h4-8,10-11H,1,9,12H2,2-3H3,(H,23,26)
InChIKeyQSJLBABIFRZVCH-UHFFFAOYSA-N
MW429.86 g/mol
LogP4.44
Rot. Bonds5

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

2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-5-nitrobenzamide (PubChem CID 40887445) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is 2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-5-nitrobenzamide
PubChem CID40887445
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Name2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-5-nitrobenzamide
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc21
InChIInChI=1S/C21H20ClN3O5/c1-4-9-24-17-10-13(5-8-18(17)30-12-21(2,3)20(24)27)23-19(26)15-11-14(25(28)29)6-7-16(15)22/h4-8,10-11H,1,9,12H2,2-3H3,(H,23,26)
InChIKeyQSJLBABIFRZVCH-UHFFFAOYSA-N
XLogP4.44
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-5-nitrobenzamide (CID 40887445) is 2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-5-nitrobenzamide is C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc21.
What is the InChIKey of 2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-5-nitrobenzamide?
The InChIKey is QSJLBABIFRZVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5/c1-4-9-24-17-10-13(5-8-18(17)30-12-21(2,3)20(24)27)23-19(26)15-11-14(25(28)29)6-7-16(15)22/h4-8,10-11H,1,9,12H2,2-3H3,(H,23,26).
What are the key properties of 2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-5-nitrobenzamide?
2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-5-nitrobenzamide has a molecular weight of 429.86 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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)-5-nitrobenzamide is sourced from PubChem (CID 40887445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).