2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide

C22H17FN2O3 — CID 40947514

IUPAC2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(NC(=O)Cc3ccc(F)cc3)ccc1O2
InChIInChI=1S/C22H17FN2O3/c1-13-2-8-20-18(10-13)25-22(27)17-12-16(7-9-19(17)28-20)24-21(26)11-14-3-5-15(23)6-4-14/h2-10,12H,11H2,1H3,(H,24,26)(H,25,27)
InChIKeyITNOTQVKYWQGLL-UHFFFAOYSA-N
MW376.39 g/mol
LogP4.67
Rot. Bonds3

About 2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide

2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide (PubChem CID 40947514) has the molecular formula C22H17FN2O3 and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
PubChem CID40947514
Molecular FormulaC22H17FN2O3
Molecular Weight376.39 g/mol
Exact Mass376.12
IUPAC Name2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(NC(=O)Cc3ccc(F)cc3)ccc1O2
InChIInChI=1S/C22H17FN2O3/c1-13-2-8-20-18(10-13)25-22(27)17-12-16(7-9-19(17)28-20)24-21(26)11-14-3-5-15(23)6-4-14/h2-10,12H,11H2,1H3,(H,24,26)(H,25,27)
InChIKeyITNOTQVKYWQGLL-UHFFFAOYSA-N
XLogP4.67
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947389
2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947568
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 5297680
1-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
CID 40889258
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide
CID 40947512
3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947451
N-(4-fluorophenyl)-2-(4-methylphenyl)acetamide
CID 889367
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 40947636
3-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947544
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide
CID 40947609
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)-2-phenylethanesulfonamide
CID 16820520

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide (CID 40947514) is 2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide is Cc1ccc2c(c1)NC(=O)c1cc(NC(=O)Cc3ccc(F)cc3)ccc1O2.
What is the InChIKey of 2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide?
The InChIKey is ITNOTQVKYWQGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3/c1-13-2-8-20-18(10-13)25-22(27)17-12-16(7-9-19(17)28-20)24-21(26)11-14-3-5-15(23)6-4-14/h2-10,12H,11H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide?
2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide has a molecular weight of 376.39 g/mol, XLogP of 4.67, 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-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide is sourced from PubChem (CID 40947514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).