N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide

C23H28N2O4 — CID 40886988

IUPACN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)c1
InChIInChI=1S/C23H28N2O4/c1-15(2)13-25-19-10-9-17(12-20(19)29-14-23(3,4)22(25)27)24-21(26)16-7-6-8-18(11-16)28-5/h6-12,15H,13-14H2,1-5H3,(H,24,26)
InChIKeyFBJLPHUJWAGFJW-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.36
Rot. Bonds5

About N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide

N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide (PubChem CID 40886988) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide
PubChem CID40886988
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)c1
InChIInChI=1S/C23H28N2O4/c1-15(2)13-25-19-10-9-17(12-20(19)29-14-23(3,4)22(25)27)24-21(26)16-7-6-8-18(11-16)28-5/h6-12,15H,13-14H2,1-5H3,(H,24,26)
InChIKeyFBJLPHUJWAGFJW-UHFFFAOYSA-N
XLogP4.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea
CID 30377839
4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide
CID 40886989
1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea
CID 30377948
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]-2,6-dimethoxybenzamide
CID 40887642
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide
CID 40886980
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-8-yl)naphthalene-2-carboxamide
CID 40886780
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-ethoxybenzamide
CID 40887632
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methyl-4-nitrobenzamide
CID 40887158

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide?
The IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide (CID 40886988) is N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide?
The canonical SMILES for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)c1.
What is the InChIKey of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide?
The InChIKey is FBJLPHUJWAGFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15(2)13-25-19-10-9-17(12-20(19)29-14-23(3,4)22(25)27)24-21(26)16-7-6-8-18(11-16)28-5/h6-12,15H,13-14H2,1-5H3,(H,24,26).
What are the key properties of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide?
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide has a molecular weight of 396.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-8-yl]-3-methoxybenzamide is sourced from PubChem (CID 40886988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).