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

C25H32N2O5 — CID 40887851

IUPACN-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c(OC)c1
InChIInChI=1S/C25H32N2O5/c1-16(2)11-12-27-20-13-17(7-10-21(20)32-15-25(3,4)24(27)29)26-23(28)19-9-8-18(30-5)14-22(19)31-6/h7-10,13-14,16H,11-12,15H2,1-6H3,(H,26,28)
InChIKeyWONBAOPUVAOKHC-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.75
Rot. Bonds7

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

N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,4-dimethoxybenzamide (PubChem CID 40887851) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,4-dimethoxybenzamide
PubChem CID40887851
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC NameN-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c(OC)c1
InChIInChI=1S/C25H32N2O5/c1-16(2)11-12-27-20-13-17(7-10-21(20)32-15-25(3,4)24(27)29)26-23(28)19-9-8-18(30-5)14-22(19)31-6/h7-10,13-14,16H,11-12,15H2,1-6H3,(H,26,28)
InChIKeyWONBAOPUVAOKHC-UHFFFAOYSA-N
XLogP4.75
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.75
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-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,4-dimethoxybenzamide (CID 40887851) is N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c(OC)c1.
What is the InChIKey of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,4-dimethoxybenzamide?
The InChIKey is WONBAOPUVAOKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-16(2)11-12-27-20-13-17(7-10-21(20)32-15-25(3,4)24(27)29)26-23(28)19-9-8-18(30-5)14-22(19)31-6/h7-10,13-14,16H,11-12,15H2,1-6H3,(H,26,28).
What are the key properties of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,4-dimethoxybenzamide?
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,4-dimethoxybenzamide has a molecular weight of 440.54 g/mol, XLogP of 4.75, 7 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-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 40887851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).