N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide

C24H30N2O5 — CID 40887642

IUPACN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc2c(c1)N(CC(C)C)C(=O)C(C)(C)CO2
InChIInChI=1S/C24H30N2O5/c1-15(2)13-26-17-12-16(10-11-18(17)31-14-24(3,4)23(26)28)25-22(27)21-19(29-5)8-7-9-20(21)30-6/h7-12,15H,13-14H2,1-6H3,(H,25,27)
InChIKeyKMJGOAZMNSKLCG-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]-2,6-dimethoxybenzamide

N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide (PubChem CID 40887642) 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]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
PubChem CID40887642
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]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc2c(c1)N(CC(C)C)C(=O)C(C)(C)CO2
InChIInChI=1S/C24H30N2O5/c1-15(2)13-26-17-12-16(10-11-18(17)31-14-24(3,4)23(26)28)25-22(27)21-19(29-5)8-7-9-20(21)30-6/h7-12,15H,13-14H2,1-6H3,(H,25,27)
InChIKeyKMJGOAZMNSKLCG-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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Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide (CID 40887642) is N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)N(CC(C)C)C(=O)C(C)(C)CO2.
What is the InChIKey of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide?
The InChIKey is KMJGOAZMNSKLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-15(2)13-26-17-12-16(10-11-18(17)31-14-24(3,4)23(26)28)25-22(27)21-19(29-5)8-7-9-20(21)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]-2,6-dimethoxybenzamide?
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-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]-2,6-dimethoxybenzamide is sourced from PubChem (CID 40887642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).