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

C25H23FN2O4 — CID 93121305

IUPACN-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)CN(Cc2ccccc2F)C(=O)[C@H](C)O3)cc1
InChIInChI=1S/C25H23FN2O4/c1-16-25(30)28(14-18-5-3-4-6-22(18)26)15-19-13-20(9-12-23(19)32-16)27-24(29)17-7-10-21(31-2)11-8-17/h3-13,16H,14-15H2,1-2H3,(H,27,29)/t16-/m0/s1
InChIKeyACCKDRVKWZNGKV-INIZCTEOSA-N
MW434.47 g/mol
LogP4.40
Rot. Bonds5

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

N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide (PubChem CID 93121305) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
PubChem CID93121305
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC NameN-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)CN(Cc2ccccc2F)C(=O)[C@H](C)O3)cc1
InChIInChI=1S/C25H23FN2O4/c1-16-25(30)28(14-18-5-3-4-6-22(18)26)15-19-13-20(9-12-23(19)32-16)27-24(29)17-7-10-21(31-2)11-8-17/h3-13,16H,14-15H2,1-2H3,(H,27,29)/t16-/m0/s1
InChIKeyACCKDRVKWZNGKV-INIZCTEOSA-N
XLogP4.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121318
N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93124343
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121582
2-fluoro-N-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801646
N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
CID 93121306
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]-3,3-dimethylbutanamide
CID 93121309
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-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93121602
4-cyano-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124525
N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93124519

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide?
The IUPAC name of N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide (CID 93121305) is N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3c(c2)CN(Cc2ccccc2F)C(=O)[C@H](C)O3)cc1.
What is the InChIKey of N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide?
The InChIKey is ACCKDRVKWZNGKV-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23FN2O4/c1-16-25(30)28(14-18-5-3-4-6-22(18)26)15-19-13-20(9-12-23(19)32-16)27-24(29)17-7-10-21(31-2)11-8-17/h3-13,16H,14-15H2,1-2H3,(H,27,29)/t16-/m0/s1.
What are the key properties of N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide?
N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide has a molecular weight of 434.47 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide is sourced from PubChem (CID 93121305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).