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

C26H25FN2O4 — CID 93124289

IUPACN-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)CN(CCc2ccc(F)cc2)C(=O)[C@@H](C)O3)c1
InChIInChI=1S/C26H25FN2O4/c1-17-26(31)29(13-12-18-6-8-21(27)9-7-18)16-20-14-22(10-11-24(20)33-17)28-25(30)19-4-3-5-23(15-19)32-2/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,28,30)/t17-/m1/s1
InChIKeyLJAQHGYCHMVTMI-QGZVFWFLSA-N
MW448.49 g/mol
LogP4.44
Rot. Bonds6

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

N-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide (PubChem CID 93124289) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
PubChem CID93124289
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC NameN-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)CN(CCc2ccc(F)cc2)C(=O)[C@@H](C)O3)c1
InChIInChI=1S/C26H25FN2O4/c1-17-26(31)29(13-12-18-6-8-21(27)9-7-18)16-20-14-22(10-11-24(20)33-17)28-25(30)19-4-3-5-23(15-19)32-2/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,28,30)/t17-/m1/s1
InChIKeyLJAQHGYCHMVTMI-QGZVFWFLSA-N
XLogP4.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121347
3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121261
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93121602
N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
CID 93120531
N-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93124255
N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93124343
1-(3-methoxyphenyl)-3-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 42801782
2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124194
2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121125
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
N-[2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
CID 42801569

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide (CID 93124289) is N-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc3c(c2)CN(CCc2ccc(F)cc2)C(=O)[C@@H](C)O3)c1.
What is the InChIKey of N-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide?
The InChIKey is LJAQHGYCHMVTMI-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-17-26(31)29(13-12-18-6-8-21(27)9-7-18)16-20-14-22(10-11-24(20)33-17)28-25(30)19-4-3-5-23(15-19)32-2/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,28,30)/t17-/m1/s1.
What are the key properties of N-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide?
N-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide has a molecular weight of 448.49 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide is sourced from PubChem (CID 93124289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).