N-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide

C28H30N2O5 — CID 93121454

IUPACN-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
SMILESCC[C@H]1Oc2ccc(NC(=O)Cc3ccc(OC)cc3)cc2CN(Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C28H30N2O5/c1-4-25-28(32)30(17-20-7-12-24(34-3)13-8-20)18-21-16-22(9-14-26(21)35-25)29-27(31)15-19-5-10-23(33-2)11-6-19/h5-14,16,25H,4,15,17-18H2,1-3H3,(H,29,31)/t25-/m1/s1
InChIKeyZZKQAFQHNLUGFZ-RUZDIDTESA-N
MW474.56 g/mol
LogP4.58
Rot. Bonds8

About N-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide

N-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 93121454) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
PubChem CID93121454
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC NameN-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
SMILESCC[C@H]1Oc2ccc(NC(=O)Cc3ccc(OC)cc3)cc2CN(Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C28H30N2O5/c1-4-25-28(32)30(17-20-7-12-24(34-3)13-8-20)18-21-16-22(9-14-26(21)35-25)29-27(31)15-19-5-10-23(33-2)11-6-19/h5-14,16,25H,4,15,17-18H2,1-3H3,(H,29,31)/t25-/m1/s1
InChIKeyZZKQAFQHNLUGFZ-RUZDIDTESA-N
XLogP4.58
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93124151
1-[2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 42801793
4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121445
N-[(2S)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93121609
N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801494
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93121550
N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93121144
N-[4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
CID 42804255
N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93120356
N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
CID 93120504
N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
CID 93121374
N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93124519

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide (CID 93121454) is N-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide is CC[C@H]1Oc2ccc(NC(=O)Cc3ccc(OC)cc3)cc2CN(Cc2ccc(OC)cc2)C1=O.
What is the InChIKey of N-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is ZZKQAFQHNLUGFZ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30N2O5/c1-4-25-28(32)30(17-20-7-12-24(34-3)13-8-20)18-21-16-22(9-14-26(21)35-25)29-27(31)15-19-5-10-23(33-2)11-6-19/h5-14,16,25H,4,15,17-18H2,1-3H3,(H,29,31)/t25-/m1/s1.
What are the key properties of N-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide?
N-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 474.56 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 93121454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).