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

C23H20N2O5 — CID 40947451

IUPAC3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)c1
InChIInChI=1S/C23H20N2O5/c1-13-4-6-21-19(8-13)25-23(27)18-11-15(5-7-20(18)30-21)24-22(26)14-9-16(28-2)12-17(10-14)29-3/h4-12H,1-3H3,(H,24,26)(H,25,27)
InChIKeyKGTBAMUHOGXTPY-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.62
Rot. Bonds4

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

3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide (PubChem CID 40947451) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is 3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
PubChem CID40947451
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)c1
InChIInChI=1S/C23H20N2O5/c1-13-4-6-21-19(8-13)25-23(27)18-11-15(5-7-20(18)30-21)24-22(26)14-9-16(28-2)12-17(10-14)29-3/h4-12H,1-3H3,(H,24,26)(H,25,27)
InChIKeyKGTBAMUHOGXTPY-UHFFFAOYSA-N
XLogP4.62
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947544
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 5297680
3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571394
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide
CID 40947512
2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947568
2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947514
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
2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889246
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2,3-dimethoxybenzamide
CID 16801900
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571351
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 40947685
3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947707

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide?
The IUPAC name of 3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide (CID 40947451) is 3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide?
The canonical SMILES for 3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide is COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)c1.
What is the InChIKey of 3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide?
The InChIKey is KGTBAMUHOGXTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-13-4-6-21-19(8-13)25-23(27)18-11-15(5-7-20(18)30-21)24-22(26)14-9-16(28-2)12-17(10-14)29-3/h4-12H,1-3H3,(H,24,26)(H,25,27).
What are the key properties of 3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide?
3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide has a molecular weight of 404.42 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide is sourced from PubChem (CID 40947451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).