N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide

C25H27N3O5 — CID 40887710

IUPACN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C25H27N3O5/c1-15(2)12-27-19-11-16(9-10-20(19)33-14-25(3,4)24(27)32)26-21(29)13-28-22(30)17-7-5-6-8-18(17)23(28)31/h5-11,15H,12-14H2,1-4H3,(H,26,29)
InChIKeyRFGUCEDHKDMKID-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.33
Rot. Bonds5

About N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide

N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 40887710) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
PubChem CID40887710
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC NameN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C25H27N3O5/c1-15(2)12-27-19-11-16(9-10-20(19)33-14-25(3,4)24(27)32)26-21(29)13-28-22(30)17-7-5-6-8-18(17)23(28)31/h5-11,15H,12-14H2,1-4H3,(H,26,29)
InChIKeyRFGUCEDHKDMKID-UHFFFAOYSA-N
XLogP3.33
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]benzamide
CID 40887678
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 40887642
1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea
CID 30379022
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(4-methoxyphenoxy)acetamide
CID 40887709
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]propanamide
CID 40887848
3-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]benzamide
CID 40887679
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide
CID 40887632
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide
CID 40887634
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide
CID 40886968
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methylbenzamide
CID 40886928
2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide
CID 40887646
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-(2-methoxyphenoxy)acetamide
CID 40887410

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 40887710) is N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide is CC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is RFGUCEDHKDMKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-15(2)12-27-19-11-16(9-10-20(19)33-14-25(3,4)24(27)32)26-21(29)13-28-22(30)17-7-5-6-8-18(17)23(28)31/h5-11,15H,12-14H2,1-4H3,(H,26,29).
What are the key properties of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 449.51 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 40887710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).