N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide

C26H24ClFN2O3 — CID 50832967

IUPACN-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)CN(C(=O)c1ccccc1Cl)CCO2
InChIInChI=1S/C26H24ClFN2O3/c1-18(31)30(15-19-6-9-22(28)10-7-19)16-20-8-11-25-21(14-20)17-29(12-13-33-25)26(32)23-4-2-3-5-24(23)27/h2-11,14H,12-13,15-17H2,1H3
InChIKeyDQGQPMQSWMQMCV-UHFFFAOYSA-N
MW466.94 g/mol
LogP5.06
Rot. Bonds5

About N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide

N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 50832967) has the molecular formula C26H24ClFN2O3 and a molecular weight of 466.94 g/mol. Its IUPAC name is N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID50832967
Molecular FormulaC26H24ClFN2O3
Molecular Weight466.94 g/mol
Exact Mass466.15
IUPAC NameN-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)CN(C(=O)c1ccccc1Cl)CCO2
InChIInChI=1S/C26H24ClFN2O3/c1-18(31)30(15-19-6-9-22(28)10-7-19)16-20-8-11-25-21(14-20)17-29(12-13-33-25)26(32)23-4-2-3-5-24(23)27/h2-11,14H,12-13,15-17H2,1H3
InChIKeyDQGQPMQSWMQMCV-UHFFFAOYSA-N
XLogP5.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
CID 90383637
N-[(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-N-methylacetamide
CID 90383735
N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
CID 90383724
(4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61220289
N-methyl-N-[[4-(2-phenylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 90383719
(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150401
2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 121215418
(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-pyridin-2-ylphenyl)methanone
CID 71476571
(2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150253
[7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
CID 46394330
[7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone
CID 26347967
(5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 113226277

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 50832967) is N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide is CC(=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)CN(C(=O)c1ccccc1Cl)CCO2.
What is the InChIKey of N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is DQGQPMQSWMQMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O3/c1-18(31)30(15-19-6-9-22(28)10-7-19)16-20-8-11-25-21(14-20)17-29(12-13-33-25)26(32)23-4-2-3-5-24(23)27/h2-11,14H,12-13,15-17H2,1H3.
What are the key properties of N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide?
N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 466.94 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 50832967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).