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

C24H30N2O5 — CID 40887634

IUPACN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)c1OC
InChIInChI=1S/C24H30N2O5/c1-15(2)13-26-18-12-16(10-11-19(18)31-14-24(3,4)23(26)28)25-22(27)17-8-7-9-20(29-5)21(17)30-6/h7-12,15H,13-14H2,1-6H3,(H,25,27)
InChIKeyNNKDSJMRHPUVEN-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.36
Rot. Bonds6

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

N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide (PubChem CID 40887634) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide
PubChem CID40887634
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC NameN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)c1OC
InChIInChI=1S/C24H30N2O5/c1-15(2)13-26-18-12-16(10-11-19(18)31-14-24(3,4)23(26)28)25-22(27)17-8-7-9-20(29-5)21(17)30-6/h7-12,15H,13-14H2,1-6H3,(H,25,27)
InChIKeyNNKDSJMRHPUVEN-UHFFFAOYSA-N
XLogP4.36
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 40887642
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide
CID 40887632
2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]benzamide
CID 40887678
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-8-yl]-2-methylbenzamide
CID 40886928
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-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide
CID 40887439
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide
CID 40886988
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 40887710
1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea
CID 30379022
1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea
CID 30377839
3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887214

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide (CID 40887634) is N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)c1OC.
What is the InChIKey of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide?
The InChIKey is NNKDSJMRHPUVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-15(2)13-26-18-12-16(10-11-19(18)31-14-24(3,4)23(26)28)25-22(27)17-8-7-9-20(29-5)21(17)30-6/h7-12,15H,13-14H2,1-6H3,(H,25,27).
What are the key properties of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide?
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide has a molecular weight of 426.51 g/mol, XLogP of 4.36, 6 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]-2,3-dimethoxybenzamide is sourced from PubChem (CID 40887634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).