N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide

C22H16ClN3O7 — CID 40947685

IUPACN-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H16ClN3O7/c1-31-19-9-13(16(26(29)30)10-20(19)32-2)21(27)24-12-4-6-17-14(8-12)22(28)25-15-7-11(23)3-5-18(15)33-17/h3-10H,1-2H3,(H,24,27)(H,25,28)
InChIKeyVHJNVYYDVCUDEF-UHFFFAOYSA-N
MW469.84 g/mol
LogP4.88
Rot. Bonds5

About N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide

N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 40947685) has the molecular formula C22H16ClN3O7 and a molecular weight of 469.84 g/mol. Its IUPAC name is N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide
PubChem CID40947685
Molecular FormulaC22H16ClN3O7
Molecular Weight469.84 g/mol
Exact Mass469.07
IUPAC NameN-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H16ClN3O7/c1-31-19-9-13(16(26(29)30)10-20(19)32-2)21(27)24-12-4-6-17-14(8-12)22(28)25-15-7-11(23)3-5-18(15)33-17/h3-10H,1-2H3,(H,24,27)(H,25,28)
InChIKeyVHJNVYYDVCUDEF-UHFFFAOYSA-N
XLogP4.88
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.84
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2,3-dimethoxybenzamide
CID 16801900
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
CID 40947537
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 40947636
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide
CID 40947609
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571351
5-chloro-N-(4-ethoxy-3-methoxyphenyl)-2-nitrobenzamide
CID 8530810
4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide
CID 9145041
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 40889291
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
2-methoxy-N-(6-oxo-5H-pyrido[2,3-b][1,4]benzoxazepin-8-yl)benzamide
CID 71703146
N-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
3-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947544

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide (CID 40947685) is N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is VHJNVYYDVCUDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O7/c1-31-19-9-13(16(26(29)30)10-20(19)32-2)21(27)24-12-4-6-17-14(8-12)22(28)25-15-7-11(23)3-5-18(15)33-17/h3-10H,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide?
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 469.84 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 40947685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).