N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide

C25H22F2N2O4 — CID 93124343

IUPACN-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)CN(Cc2cc(F)cc(F)c2)C(=O)[C@@H](C)O3)cc1
InChIInChI=1S/C25H22F2N2O4/c1-15-25(31)29(13-16-9-19(26)12-20(27)10-16)14-18-11-21(5-8-23(18)33-15)28-24(30)17-3-6-22(32-2)7-4-17/h3-12,15H,13-14H2,1-2H3,(H,28,30)/t15-/m1/s1
InChIKeyWSQJIPMDRANGAT-OAHLLOKOSA-N
MW452.46 g/mol
LogP4.54
Rot. Bonds5

About N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide

N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide (PubChem CID 93124343) has the molecular formula C25H22F2N2O4 and a molecular weight of 452.46 g/mol. Its IUPAC name is N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
PubChem CID93124343
Molecular FormulaC25H22F2N2O4
Molecular Weight452.46 g/mol
Exact Mass452.15
IUPAC NameN-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)CN(Cc2cc(F)cc(F)c2)C(=O)[C@@H](C)O3)cc1
InChIInChI=1S/C25H22F2N2O4/c1-15-25(31)29(13-16-9-19(26)12-20(27)10-16)14-18-11-21(5-8-23(18)33-15)28-24(30)17-3-6-22(32-2)7-4-17/h3-12,15H,13-14H2,1-2H3,(H,28,30)/t15-/m1/s1
InChIKeyWSQJIPMDRANGAT-OAHLLOKOSA-N
XLogP4.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121582
N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121305
4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121347
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93121602
N-[(2S)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93121609
4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121445
2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124194
N-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93124289
4-chloro-N-[2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801510
1-[(2S)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 93121875
3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121261
N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
CID 93120531

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide?
The IUPAC name of N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide (CID 93124343) is N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3c(c2)CN(Cc2cc(F)cc(F)c2)C(=O)[C@@H](C)O3)cc1.
What is the InChIKey of N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide?
The InChIKey is WSQJIPMDRANGAT-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22F2N2O4/c1-15-25(31)29(13-16-9-19(26)12-20(27)10-16)14-18-11-21(5-8-23(18)33-15)28-24(30)17-3-6-22(32-2)7-4-17/h3-12,15H,13-14H2,1-2H3,(H,28,30)/t15-/m1/s1.
What are the key properties of N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide?
N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide has a molecular weight of 452.46 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide is sourced from PubChem (CID 93124343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).