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

C26H24F2N2O5 — CID 93124524

IUPACN-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide
SMILESCOc1cccc(CN2Cc3cc(NC(=O)c4ccc(F)cc4F)ccc3O[C@@H](C)C2=O)c1OC
InChIInChI=1S/C26H24F2N2O5/c1-15-26(32)30(13-16-5-4-6-23(33-2)24(16)34-3)14-17-11-19(8-10-22(17)35-15)29-25(31)20-9-7-18(27)12-21(20)28/h4-12,15H,13-14H2,1-3H3,(H,29,31)/t15-/m0/s1
InChIKeyVGQJEYMPVABPGA-HNNXBMFYSA-N
MW482.48 g/mol
LogP4.54
Rot. Bonds6

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

N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide (PubChem CID 93124524) has the molecular formula C26H24F2N2O5 and a molecular weight of 482.48 g/mol. Its IUPAC name is N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide
PubChem CID93124524
Molecular FormulaC26H24F2N2O5
Molecular Weight482.48 g/mol
Exact Mass482.17
IUPAC NameN-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide
SMILESCOc1cccc(CN2Cc3cc(NC(=O)c4ccc(F)cc4F)ccc3O[C@@H](C)C2=O)c1OC
InChIInChI=1S/C26H24F2N2O5/c1-15-26(32)30(13-16-5-4-6-23(33-2)24(16)34-3)14-17-11-19(8-10-22(17)35-15)29-25(31)20-9-7-18(27)12-21(20)28/h4-12,15H,13-14H2,1-3H3,(H,29,31)/t15-/m0/s1
InChIKeyVGQJEYMPVABPGA-HNNXBMFYSA-N
XLogP4.54
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801646
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
CID 93124500
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93124508
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
4-cyano-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124525
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-[(2R)-4-[(2-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93124237
N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide
CID 93121507
2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124194
N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121305

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]-2,4-difluorobenzamide?
The IUPAC name of N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide (CID 93124524) is N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide?
The canonical SMILES for N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide is COc1cccc(CN2Cc3cc(NC(=O)c4ccc(F)cc4F)ccc3O[C@@H](C)C2=O)c1OC.
What is the InChIKey of N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide?
The InChIKey is VGQJEYMPVABPGA-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24F2N2O5/c1-15-26(32)30(13-16-5-4-6-23(33-2)24(16)34-3)14-17-11-19(8-10-22(17)35-15)29-25(31)20-9-7-18(27)12-21(20)28/h4-12,15H,13-14H2,1-3H3,(H,29,31)/t15-/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]-2,4-difluorobenzamide?
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide has a molecular weight of 482.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2,4-difluorobenzamide is sourced from PubChem (CID 93124524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).