N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-fluoro-4-methylbenzenesulfonamide

C26H27FN2O6S — CID 93124730

IUPACN-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCOc1ccc(CN2Cc3cc(NS(=O)(=O)c4ccc(C)c(F)c4)ccc3O[C@H](C)C2=O)c(OC)c1
InChIInChI=1S/C26H27FN2O6S/c1-16-5-9-22(13-23(16)27)36(31,32)28-20-7-10-24-19(11-20)15-29(26(30)17(2)35-24)14-18-6-8-21(33-3)12-25(18)34-4/h5-13,17,28H,14-15H2,1-4H3/t17-/m1/s1
InChIKeyPRTHCXAEVOHEEF-QGZVFWFLSA-N
MW514.58 g/mol
LogP4.26
Rot. Bonds7

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

N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-fluoro-4-methylbenzenesulfonamide (PubChem CID 93124730) has the molecular formula C26H27FN2O6S and a molecular weight of 514.58 g/mol. Its IUPAC name is N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-fluoro-4-methylbenzenesulfonamide
PubChem CID93124730
Molecular FormulaC26H27FN2O6S
Molecular Weight514.58 g/mol
Exact Mass514.16
IUPAC NameN-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCOc1ccc(CN2Cc3cc(NS(=O)(=O)c4ccc(C)c(F)c4)ccc3O[C@H](C)C2=O)c(OC)c1
InChIInChI=1S/C26H27FN2O6S/c1-16-5-9-22(13-23(16)27)36(31,32)28-20-7-10-24-19(11-20)15-29(26(30)17(2)35-24)14-18-6-8-21(33-3)12-25(18)34-4/h5-13,17,28H,14-15H2,1-4H3/t17-/m1/s1
InChIKeyPRTHCXAEVOHEEF-QGZVFWFLSA-N
XLogP4.26
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 42804243
3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide
CID 93124717
1-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 93124661
1-benzyl-3-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 42804277
(2R)-N-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93124562
2-fluoro-N-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801646
N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121305
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-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93124519
N-[(2S)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93121609
2-methoxy-N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121503
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-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-fluoro-4-methylbenzenesulfonamide (CID 93124730) is N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-fluoro-4-methylbenzenesulfonamide is COc1ccc(CN2Cc3cc(NS(=O)(=O)c4ccc(C)c(F)c4)ccc3O[C@H](C)C2=O)c(OC)c1.
What is the InChIKey of N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-fluoro-4-methylbenzenesulfonamide?
The InChIKey is PRTHCXAEVOHEEF-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27FN2O6S/c1-16-5-9-22(13-23(16)27)36(31,32)28-20-7-10-24-19(11-20)15-29(26(30)17(2)35-24)14-18-6-8-21(33-3)12-25(18)34-4/h5-13,17,28H,14-15H2,1-4H3/t17-/m1/s1.
What are the key properties of N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-fluoro-4-methylbenzenesulfonamide?
N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-fluoro-4-methylbenzenesulfonamide has a molecular weight of 514.58 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 93124730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).