2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide

C22H24ClN3O5 — CID 40887646

IUPAC2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc21
InChIInChI=1S/C22H24ClN3O5/c1-13(2)11-25-18-9-14(5-8-19(18)31-12-22(3,4)21(25)28)24-20(27)16-10-15(26(29)30)6-7-17(16)23/h5-10,13H,11-12H2,1-4H3,(H,24,27)
InChIKeyNNJONGIGTVOELC-UHFFFAOYSA-N
MW445.90 g/mol
LogP4.91
Rot. Bonds5

About 2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide

2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide (PubChem CID 40887646) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is 2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide
PubChem CID40887646
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Name2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc21
InChIInChI=1S/C22H24ClN3O5/c1-13(2)11-25-18-9-14(5-8-19(18)31-12-22(3,4)21(25)28)24-20(27)16-10-15(26(29)30)6-7-17(16)23/h5-10,13H,11-12H2,1-4H3,(H,24,27)
InChIKeyNNJONGIGTVOELC-UHFFFAOYSA-N
XLogP4.91
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-5-nitrobenzamide
CID 40887445
3-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]benzamide
CID 40887679
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide
CID 40887634
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide
CID 40887632
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide
CID 40958491
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methylbenzamide
CID 40886928
4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887320
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]propanamide
CID 40887848
2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide
CID 40887786
5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide
CID 40958503
2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide
CID 108743013
2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide
CID 86818262

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide (CID 40887646) is 2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide is CC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc21.
What is the InChIKey of 2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide?
The InChIKey is NNJONGIGTVOELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O5/c1-13(2)11-25-18-9-14(5-8-19(18)31-12-22(3,4)21(25)28)24-20(27)16-10-15(26(29)30)6-7-17(16)23/h5-10,13H,11-12H2,1-4H3,(H,24,27).
What are the key properties of 2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide?
2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide has a molecular weight of 445.90 g/mol, XLogP of 4.91, 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-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide is sourced from PubChem (CID 40887646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).