N-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide

C26H21F3N2O4 — CID 59604853

IUPACN-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc3c(c2)CN(C(=O)c2ccc(C(=O)C(F)(F)F)cc2)CCO3)c1
InChIInChI=1S/C26H21F3N2O4/c1-16(32)30-22-4-2-3-19(14-22)20-9-10-23-21(13-20)15-31(11-12-35-23)25(34)18-7-5-17(6-8-18)24(33)26(27,28)29/h2-10,13-14H,11-12,15H2,1H3,(H,30,32)
InChIKeyHJJWCZFCHRHDDW-UHFFFAOYSA-N
MW482.46 g/mol
LogP5.09
Rot. Bonds4

About N-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide

N-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide (PubChem CID 59604853) has the molecular formula C26H21F3N2O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is N-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide
PubChem CID59604853
Molecular FormulaC26H21F3N2O4
Molecular Weight482.46 g/mol
Exact Mass482.15
IUPAC NameN-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc3c(c2)CN(C(=O)c2ccc(C(=O)C(F)(F)F)cc2)CCO3)c1
InChIInChI=1S/C26H21F3N2O4/c1-16(32)30-22-4-2-3-19(14-22)20-9-10-23-21(13-20)15-31(11-12-35-23)25(34)18-7-5-17(6-8-18)24(33)26(27,28)29/h2-10,13-14H,11-12,15H2,1H3,(H,30,32)
InChIKeyHJJWCZFCHRHDDW-UHFFFAOYSA-N
XLogP5.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one
CID 11569025
2-Amino-6,8-dimethyl-10-propyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453942
N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-4-phenylbenzamide
CID 10295411
N-[1-[2-[5-(aminomethyl)-2-methoxyanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide
CID 22946017
Biphenyl-4-carboxylic acid [3-acetyl-4-(2-diethylamino-ethoxy)-phenyl]-amide
CID 44416479
Biphenyl-4-carboxylic acid [4-(2-diethylamino-ethoxy)-3-(1-hydroxy-ethyl)-phenyl]-amide
CID 44416480
Biphenyl-4-carboxylic acid [4-(2-diethylamino-ethoxy)-3-ethyl-phenyl]-amide
CID 44416503
N-((1S,13bR)-6-acetyl-1,3,4,13b-tetrahydro-2H-9-oxa-4a-aza-tribenzo[a,,e]cyclohepten-1-yl)-2,2,2-trifluoro-acetamide
CID 44446564
4-methyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063109
Benzenepropanamide, 3-((2-(2,4-bis(1,1-dimethylpropyl)phenoxy)acetyl)amino)-N-(2-methoxyphenyl)-beta-oxo-
CID 79311
4-methoxy-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90460888
N-{3,5-dimethyl-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}-4-methylbenzamide
CID 1313620

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide (CID 59604853) is N-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2ccc3c(c2)CN(C(=O)c2ccc(C(=O)C(F)(F)F)cc2)CCO3)c1.
What is the InChIKey of N-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide?
The InChIKey is HJJWCZFCHRHDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O4/c1-16(32)30-22-4-2-3-19(14-22)20-9-10-23-21(13-20)15-31(11-12-35-23)25(34)18-7-5-17(6-8-18)24(33)26(27,28)29/h2-10,13-14H,11-12,15H2,1H3,(H,30,32).
What are the key properties of N-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide?
N-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide has a molecular weight of 482.46 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide is sourced from PubChem (CID 59604853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).