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

C25H23ClN2O4 — CID 93121582

IUPACN-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)CN(Cc2ccc(Cl)cc2)C(=O)[C@@H](C)O3)cc1
InChIInChI=1S/C25H23ClN2O4/c1-16-25(30)28(14-17-3-7-20(26)8-4-17)15-19-13-21(9-12-23(19)32-16)27-24(29)18-5-10-22(31-2)11-6-18/h3-13,16H,14-15H2,1-2H3,(H,27,29)/t16-/m1/s1
InChIKeyGGLXMRPPOXVWIV-MRXNPFEDSA-N
MW450.92 g/mol
LogP4.91
Rot. Bonds5

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

N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide (PubChem CID 93121582) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
PubChem CID93121582
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC NameN-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)CN(Cc2ccc(Cl)cc2)C(=O)[C@@H](C)O3)cc1
InChIInChI=1S/C25H23ClN2O4/c1-16-25(30)28(14-17-3-7-20(26)8-4-17)15-19-13-21(9-12-23(19)32-16)27-24(29)18-5-10-22(31-2)11-6-18/h3-13,16H,14-15H2,1-2H3,(H,27,29)/t16-/m1/s1
InChIKeyGGLXMRPPOXVWIV-MRXNPFEDSA-N
XLogP4.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 54.91
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]-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
N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93124343
4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121347
N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121305
1-[(2S)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 93121875
1-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 93121874
4-chloro-N-[2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801510
[2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
CID 93124235
N-[(2S)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
CID 93121563
2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124194

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide?
The IUPAC name of N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide (CID 93121582) is N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3c(c2)CN(Cc2ccc(Cl)cc2)C(=O)[C@@H](C)O3)cc1.
What is the InChIKey of N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide?
The InChIKey is GGLXMRPPOXVWIV-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-16-25(30)28(14-17-3-7-20(26)8-4-17)15-19-13-21(9-12-23(19)32-16)27-24(29)18-5-10-22(31-2)11-6-18/h3-13,16H,14-15H2,1-2H3,(H,27,29)/t16-/m1/s1.
What are the key properties of N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide?
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide has a molecular weight of 450.92 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide is sourced from PubChem (CID 93121582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).