[2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate

C27H26N2O7 — CID 42804254

IUPAC[2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
SMILESCOc1ccc(CN2Cc3cc(NC(=O)c4ccccc4OC(C)=O)ccc3OCC2=O)c(OC)c1
InChIInChI=1S/C27H26N2O7/c1-17(30)36-24-7-5-4-6-22(24)27(32)28-20-9-11-23-19(12-20)15-29(26(31)16-35-23)14-18-8-10-21(33-2)13-25(18)34-3/h4-13H,14-16H2,1-3H3,(H,28,32)
InChIKeyVMCDSWSVSSNKIX-UHFFFAOYSA-N
MW490.51 g/mol
LogP3.80
Rot. Bonds7

About [2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate

[2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate (PubChem CID 42804254) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is [2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
PubChem CID42804254
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Name[2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
SMILESCOc1ccc(CN2Cc3cc(NC(=O)c4ccccc4OC(C)=O)ccc3OCC2=O)c(OC)c1
InChIInChI=1S/C27H26N2O7/c1-17(30)36-24-7-5-4-6-22(24)27(32)28-20-9-11-23-19(12-20)15-29(26(31)16-35-23)14-18-8-10-21(33-2)13-25(18)34-3/h4-13H,14-16H2,1-3H3,(H,28,32)
InChIKeyVMCDSWSVSSNKIX-UHFFFAOYSA-N
XLogP3.80
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 42804243
7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one
CID 53152601
3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801703
[2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
CID 93124235
2-fluoro-N-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801646
N-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
CID 42804167
1-benzyl-3-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 42804277
[2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
CID 42804171
(2R)-N-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93124562
1-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 93124661
2-(3-methoxyphenyl)-N-[(2R)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121524
N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-4-chlorobenzamide
CID 42801687

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate (CID 42804254) is [2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate is COc1ccc(CN2Cc3cc(NC(=O)c4ccccc4OC(C)=O)ccc3OCC2=O)c(OC)c1.
What is the InChIKey of [2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate?
The InChIKey is VMCDSWSVSSNKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-17(30)36-24-7-5-4-6-22(24)27(32)28-20-9-11-23-19(12-20)15-29(26(31)16-35-23)14-18-8-10-21(33-2)13-25(18)34-3/h4-13H,14-16H2,1-3H3,(H,28,32).
What are the key properties of [2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate?
[2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate has a molecular weight of 490.51 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 42804254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).