3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide

C21H16N2O3 — CID 18571394

IUPAC3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)c1
InChIInChI=1S/C21H16N2O3/c1-13-5-4-6-14(11-13)20(24)22-15-9-10-18-16(12-15)21(25)23-17-7-2-3-8-19(17)26-18/h2-12H,1H3,(H,22,24)(H,23,25)
InChIKeyVDFSNYUSOYLKMM-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.61
Rot. Bonds2

About 3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide

3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide (PubChem CID 18571394) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide.

Molecular Properties

Compound Name3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
PubChem CID18571394
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)c1
InChIInChI=1S/C21H16N2O3/c1-13-5-4-6-14(11-13)20(24)22-15-9-10-18-16(12-15)21(25)23-17-7-2-3-8-19(17)26-18/h2-12H,1H3,(H,22,24)(H,23,25)
InChIKeyVDFSNYUSOYLKMM-UHFFFAOYSA-N
XLogP4.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947544
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571351
2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571385
N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide
CID 87972577
3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947707
3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947451
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 5297680
N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea
CID 161493721
8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide
CID 158654357
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
CID 40947537
2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947389
3-(2-chlorophenyl)-5-methyl-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide
CID 40947497

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide?
The IUPAC name of 3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide (CID 18571394) is 3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide.
What is the SMILES notation for 3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide?
The canonical SMILES for 3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide is Cc1cccc(C(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)c1.
What is the InChIKey of 3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide?
The InChIKey is VDFSNYUSOYLKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-13-5-4-6-14(11-13)20(24)22-15-9-10-18-16(12-15)21(25)23-17-7-2-3-8-19(17)26-18/h2-12H,1H3,(H,22,24)(H,23,25).
What are the key properties of 3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide?
3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide has a molecular weight of 344.37 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide is sourced from PubChem (CID 18571394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).