2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide

C24H30N2O5 — CID 42804150

IUPAC2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)CN(CCC(C)C)C(=O)C(C)O3)c(OC)c1
InChIInChI=1S/C24H30N2O5/c1-15(2)10-11-26-14-17-12-18(6-9-21(17)31-16(3)24(26)28)25-23(27)20-8-7-19(29-4)13-22(20)30-5/h6-9,12-13,15-16H,10-11,14H2,1-5H3,(H,25,27)
InChIKeySSXFOWVZVYPMHC-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.11
Rot. Bonds7

About 2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide

2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (PubChem CID 42804150) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
PubChem CID42804150
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)CN(CCC(C)C)C(=O)C(C)O3)c(OC)c1
InChIInChI=1S/C24H30N2O5/c1-15(2)10-11-26-14-17-12-18(6-9-21(17)31-16(3)24(26)28)25-23(27)20-8-7-19(29-4)13-22(20)30-5/h6-9,12-13,15-16H,10-11,14H2,1-5H3,(H,25,27)
InChIKeySSXFOWVZVYPMHC-UHFFFAOYSA-N
XLogP4.11
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121261
1-(3-methoxyphenyl)-3-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 42801782
4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121347
1-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 93124661
N-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 42804243
N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
CID 93120531
2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124194
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121582
2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121125
2-fluoro-N-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801646
2,4-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17392422
N-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93124289

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
The IUPAC name of 2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (CID 42804150) is 2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.
What is the SMILES notation for 2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
The canonical SMILES for 2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is COc1ccc(C(=O)Nc2ccc3c(c2)CN(CCC(C)C)C(=O)C(C)O3)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
The InChIKey is SSXFOWVZVYPMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-15(2)10-11-26-14-17-12-18(6-9-21(17)31-16(3)24(26)28)25-23(27)20-8-7-19(29-4)13-22(20)30-5/h6-9,12-13,15-16H,10-11,14H2,1-5H3,(H,25,27).
What are the key properties of 2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide has a molecular weight of 426.51 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 42804150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).