2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide

C21H20FN3O3 — CID 131904014

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide
SMILESO=C(CN1CCOc2ccccc2C1)NCc1cc(-c2cccc(F)c2)no1
InChIInChI=1S/C21H20FN3O3/c22-17-6-3-5-15(10-17)19-11-18(28-24-19)12-23-21(26)14-25-8-9-27-20-7-2-1-4-16(20)13-25/h1-7,10-11H,8-9,12-14H2,(H,23,26)
InChIKeyYSQPUDODUUMGEB-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.99
Rot. Bonds5

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 131904014) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID131904014
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide
SMILESO=C(CN1CCOc2ccccc2C1)NCc1cc(-c2cccc(F)c2)no1
InChIInChI=1S/C21H20FN3O3/c22-17-6-3-5-15(10-17)19-11-18(28-24-19)12-23-21(26)14-25-8-9-27-20-7-2-1-4-16(20)13-25/h1-7,10-11H,8-9,12-14H2,(H,23,26)
InChIKeyYSQPUDODUUMGEB-UHFFFAOYSA-N
XLogP2.99
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]acetamide
CID 90648940
N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
CID 91795512
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 131947613
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(triazol-1-yl)propyl]acetamide
CID 135103472
N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
CID 122557570
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]acetamide
CID 91777300
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 55845753
N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-piperidin-1-ylpropan-2-amine
CID 122571033
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1-methylpyrazol-3-yl)acetamide
CID 135112335
N-[cyclopropyl-(4-methylphenyl)methyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 55830599
1-(3,5-dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea
CID 122195471
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone
CID 110870583

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide (CID 131904014) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide is O=C(CN1CCOc2ccccc2C1)NCc1cc(-c2cccc(F)c2)no1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is YSQPUDODUUMGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c22-17-6-3-5-15(10-17)19-11-18(28-24-19)12-23-21(26)14-25-8-9-27-20-7-2-1-4-16(20)13-25/h1-7,10-11H,8-9,12-14H2,(H,23,26).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 381.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 131904014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).