3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide

C22H26N2O6 — CID 40887214

IUPAC3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)cc(OC)c1OC
InChIInChI=1S/C22H26N2O6/c1-22(2)12-30-16-8-7-14(11-15(16)24(3)21(22)26)23-20(25)13-9-17(27-4)19(29-6)18(10-13)28-5/h7-11H,12H2,1-6H3,(H,23,25)
InChIKeyIRZXXJUCSPFINF-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.35
Rot. Bonds5

About 3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide

3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide (PubChem CID 40887214) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
PubChem CID40887214
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)cc(OC)c1OC
InChIInChI=1S/C22H26N2O6/c1-22(2)12-30-16-8-7-14(11-15(16)24(3)21(22)26)23-20(25)13-9-17(27-4)19(29-6)18(10-13)28-5/h7-11H,12H2,1-6H3,(H,23,25)
InChIKeyIRZXXJUCSPFINF-UHFFFAOYSA-N
XLogP3.35
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887246
3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887237
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3,4-dimethoxybenzamide
CID 40887498
2-fluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887248
3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887242
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-7-yl]-2,6-dimethoxybenzamide
CID 40887642
2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide
CID 40887250
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide
CID 40887439
4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887320
3,4,5-trimethoxy-N-(1-methyl-2,3-dihydroindol-6-yl)benzamide
CID 110729223
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 3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide (CID 40887214) is 3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide is COc1cc(C(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
The InChIKey is IRZXXJUCSPFINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-22(2)12-30-16-8-7-14(11-15(16)24(3)21(22)26)23-20(25)13-9-17(27-4)19(29-6)18(10-13)28-5/h7-11H,12H2,1-6H3,(H,23,25).
What are the key properties of 3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide has a molecular weight of 414.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide is sourced from PubChem (CID 40887214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).