2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide

C21H15FN2O3 — CID 40947389

IUPAC2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2
InChIInChI=1S/C21H15FN2O3/c22-14-7-5-13(6-8-14)11-20(25)23-15-9-10-18-16(12-15)21(26)24-17-3-1-2-4-19(17)27-18/h1-10,12H,11H2,(H,23,25)(H,24,26)
InChIKeyXBSXFKYKLWVURK-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.36
Rot. Bonds3

About 2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide

2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide (PubChem CID 40947389) has the molecular formula C21H15FN2O3 and a molecular weight of 362.36 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
PubChem CID40947389
Molecular FormulaC21H15FN2O3
Molecular Weight362.36 g/mol
Exact Mass362.11
IUPAC Name2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2
InChIInChI=1S/C21H15FN2O3/c22-14-7-5-13(6-8-14)11-20(25)23-15-9-10-18-16(12-15)21(26)24-17-3-1-2-4-19(17)27-18/h1-10,12H,11H2,(H,23,25)(H,24,26)
InChIKeyXBSXFKYKLWVURK-UHFFFAOYSA-N
XLogP4.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947514
2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571385
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571351
N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide
CID 87972577
3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571394
2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947568
N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-phenylethanesulfonamide
CID 16820512
N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide
CID 16801905
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
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 40947636
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-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide
CID 40947609

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide (CID 40947389) is 2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide is O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2.
What is the InChIKey of 2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide?
The InChIKey is XBSXFKYKLWVURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3/c22-14-7-5-13(6-8-14)11-20(25)23-15-9-10-18-16(12-15)21(26)24-17-3-1-2-4-19(17)27-18/h1-10,12H,11H2,(H,23,25)(H,24,26).
What are the key properties of 2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide?
2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide has a molecular weight of 362.36 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide is sourced from PubChem (CID 40947389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).