N,N-diethyl-3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide

C28H30N2O3 — CID 71447571

IUPACN,N-diethyl-3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide
SMILESCCN(CC)C(=O)c1cccc(-c2ccc3c(c2)COCC(=O)N3CCc2ccccc2)c1
InChIInChI=1S/C28H30N2O3/c1-3-29(4-2)28(32)24-12-8-11-22(17-24)23-13-14-26-25(18-23)19-33-20-27(31)30(26)16-15-21-9-6-5-7-10-21/h5-14,17-18H,3-4,15-16,19-20H2,1-2H3
InChIKeyVNVAPINQWGKFCN-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.94
Rot. Bonds7

About N,N-diethyl-3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide

N,N-diethyl-3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide (PubChem CID 71447571) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is N,N-diethyl-3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide
PubChem CID71447571
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC NameN,N-diethyl-3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide
SMILESCCN(CC)C(=O)c1cccc(-c2ccc3c(c2)COCC(=O)N3CCc2ccccc2)c1
InChIInChI=1S/C28H30N2O3/c1-3-29(4-2)28(32)24-12-8-11-22(17-24)23-13-14-26-25(18-23)19-33-20-27(31)30(26)16-15-21-9-6-5-7-10-21/h5-14,17-18H,3-4,15-16,19-20H2,1-2H3
InChIKeyVNVAPINQWGKFCN-UHFFFAOYSA-N
XLogP4.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide
CID 71447655
7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one
CID 71728662
4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide
CID 71448145
1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one
CID 71448321
methyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate
CID 71448698
1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one
CID 71447566
CID 174412487
CID 174412487
N,N-diethyl-4-(3-phenylpropyl)benzamide
CID 102226026
1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123753
3-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-N,N-diethylbenzamide
CID 46056055
N,N-diethyl-3-[[2-(2-phenylethylamino)acetyl]amino]benzamide
CID 54815120
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide?
The IUPAC name of N,N-diethyl-3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide (CID 71447571) is N,N-diethyl-3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide.
What is the SMILES notation for N,N-diethyl-3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide?
The canonical SMILES for N,N-diethyl-3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide is CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)COCC(=O)N3CCc2ccccc2)c1.
What is the InChIKey of N,N-diethyl-3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide?
The InChIKey is VNVAPINQWGKFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-3-29(4-2)28(32)24-12-8-11-22(17-24)23-13-14-26-25(18-23)19-33-20-27(31)30(26)16-15-21-9-6-5-7-10-21/h5-14,17-18H,3-4,15-16,19-20H2,1-2H3.
What are the key properties of N,N-diethyl-3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide?
N,N-diethyl-3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide has a molecular weight of 442.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 71447571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).