N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide

C27H26F2N2O3 — CID 93124415

IUPACN-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide
SMILESCC[C@H](c1ccccc1)N1Cc2cc(NC(=O)c3ccc(F)cc3F)ccc2O[C@H](CC)C1=O
InChIInChI=1S/C27H26F2N2O3/c1-3-23(17-8-6-5-7-9-17)31-16-18-14-20(11-13-25(18)34-24(4-2)27(31)33)30-26(32)21-12-10-19(28)15-22(21)29/h5-15,23-24H,3-4,16H2,1-2H3,(H,30,32)/t23-,24-/m1/s1
InChIKeyBFKFPIRMPJIRFA-DNQXCXABSA-N
MW464.51 g/mol
LogP5.87
Rot. Bonds6

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

N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide (PubChem CID 93124415) has the molecular formula C27H26F2N2O3 and a molecular weight of 464.51 g/mol. Its IUPAC name is N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide
PubChem CID93124415
Molecular FormulaC27H26F2N2O3
Molecular Weight464.51 g/mol
Exact Mass464.19
IUPAC NameN-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide
SMILESCC[C@H](c1ccccc1)N1Cc2cc(NC(=O)c3ccc(F)cc3F)ccc2O[C@H](CC)C1=O
InChIInChI=1S/C27H26F2N2O3/c1-3-23(17-8-6-5-7-9-17)31-16-18-14-20(11-13-25(18)34-24(4-2)27(31)33)30-26(32)21-12-10-19(28)15-22(21)29/h5-15,23-24H,3-4,16H2,1-2H3,(H,30,32)/t23-,24-/m1/s1
InChIKeyBFKFPIRMPJIRFA-DNQXCXABSA-N
XLogP5.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-difluoro-N-[3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124446
N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide
CID 93124390
2-chloro-N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121128
N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93123986
1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 93124606
N-[(2R)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120568
N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide
CID 93120566
2-chloro-N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124313
(2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93124591
N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide
CID 93124083
N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801494
2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93120879

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide?
The IUPAC name of N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide (CID 93124415) is N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide?
The canonical SMILES for N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide is CC[C@H](c1ccccc1)N1Cc2cc(NC(=O)c3ccc(F)cc3F)ccc2O[C@H](CC)C1=O.
What is the InChIKey of N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide?
The InChIKey is BFKFPIRMPJIRFA-DNQXCXABSA-N. The full InChI is InChI=1S/C27H26F2N2O3/c1-3-23(17-8-6-5-7-9-17)31-16-18-14-20(11-13-25(18)34-24(4-2)27(31)33)30-26(32)21-12-10-19(28)15-22(21)29/h5-15,23-24H,3-4,16H2,1-2H3,(H,30,32)/t23-,24-/m1/s1.
What are the key properties of N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide?
N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide has a molecular weight of 464.51 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide is sourced from PubChem (CID 93124415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).