N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide

C22H26N2O6 — CID 93124508

IUPACN-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc2c(c1)CN(Cc1cccc(OC)c1OC)C(=O)[C@H](C)O2
InChIInChI=1S/C22H26N2O6/c1-14-22(26)24(11-15-6-5-7-19(28-3)21(15)29-4)12-16-10-17(8-9-18(16)30-14)23-20(25)13-27-2/h5-10,14H,11-13H2,1-4H3,(H,23,25)/t14-/m0/s1
InChIKeyUAPMYGJRYMLYJE-AWEZNQCLSA-N
MW414.46 g/mol
LogP2.60
Rot. Bonds7

About N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide

N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide (PubChem CID 93124508) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
PubChem CID93124508
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC NameN-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc2c(c1)CN(Cc1cccc(OC)c1OC)C(=O)[C@H](C)O2
InChIInChI=1S/C22H26N2O6/c1-14-22(26)24(11-15-6-5-7-19(28-3)21(15)29-4)12-16-10-17(8-9-18(16)30-14)23-20(25)13-27-2/h5-10,14H,11-13H2,1-4H3,(H,23,25)/t14-/m0/s1
InChIKeyUAPMYGJRYMLYJE-AWEZNQCLSA-N
XLogP2.60
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121503
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide
CID 93124502
N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93124519
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
CID 93124500
1-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 93124656
N-[4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 42804233
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide
CID 93124524
4-cyano-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124525
2-(3-methoxyphenyl)-N-[(2R)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121524
N-[(2R)-4-[(2-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93124237
1-ethyl-3-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 93121870
N-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 42804243

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide?
The IUPAC name of N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide (CID 93124508) is N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide is COCC(=O)Nc1ccc2c(c1)CN(Cc1cccc(OC)c1OC)C(=O)[C@H](C)O2.
What is the InChIKey of N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide?
The InChIKey is UAPMYGJRYMLYJE-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-14-22(26)24(11-15-6-5-7-19(28-3)21(15)29-4)12-16-10-17(8-9-18(16)30-14)23-20(25)13-27-2/h5-10,14H,11-13H2,1-4H3,(H,23,25)/t14-/m0/s1.
What are the key properties of N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide?
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide has a molecular weight of 414.46 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide is sourced from PubChem (CID 93124508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).