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

C25H22F2N2O3 — CID 93124446

IUPAC2,4-difluoro-N-[3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESCC[C@H](c1ccccc1)N1Cc2cc(NC(=O)c3ccc(F)cc3F)ccc2OCC1=O
InChIInChI=1S/C25H22F2N2O3/c1-2-22(16-6-4-3-5-7-16)29-14-17-12-19(9-11-23(17)32-15-24(29)30)28-25(31)20-10-8-18(26)13-21(20)27/h3-13,22H,2,14-15H2,1H3,(H,28,31)/t22-/m1/s1
InChIKeyDLMVEESTETXFKP-JOCHJYFZSA-N
MW436.46 g/mol
LogP5.09
Rot. Bonds5

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

2,4-difluoro-N-[3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzamide (PubChem CID 93124446) has the molecular formula C25H22F2N2O3 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2,4-difluoro-N-[3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzamide
PubChem CID93124446
Molecular FormulaC25H22F2N2O3
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name2,4-difluoro-N-[3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESCC[C@H](c1ccccc1)N1Cc2cc(NC(=O)c3ccc(F)cc3F)ccc2OCC1=O
InChIInChI=1S/C25H22F2N2O3/c1-2-22(16-6-4-3-5-7-16)29-14-17-12-19(9-11-23(17)32-15-24(29)30)28-25(31)20-10-8-18(26)13-21(20)27/h3-13,22H,2,14-15H2,1H3,(H,28,31)/t22-/m1/s1
InChIKeyDLMVEESTETXFKP-JOCHJYFZSA-N
XLogP5.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,4-difluoro-N-[3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzamide with MolForge

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Related Compounds

N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide
CID 93124415
3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42804221
3,4-dichloro-N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124030
N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93124034
N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 42801679
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
N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide
CID 93124390
N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801683
4-fluoro-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide
CID 93124696
2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597780
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide
CID 93124524
N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-4-chlorobenzamide
CID 42801687

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzamide?
The IUPAC name of 2,4-difluoro-N-[3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzamide (CID 93124446) is 2,4-difluoro-N-[3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzamide is CC[C@H](c1ccccc1)N1Cc2cc(NC(=O)c3ccc(F)cc3F)ccc2OCC1=O.
What is the InChIKey of 2,4-difluoro-N-[3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzamide?
The InChIKey is DLMVEESTETXFKP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22F2N2O3/c1-2-22(16-6-4-3-5-7-16)29-14-17-12-19(9-11-23(17)32-15-24(29)30)28-25(31)20-10-8-18(26)13-21(20)27/h3-13,22H,2,14-15H2,1H3,(H,28,31)/t22-/m1/s1.
What are the key properties of 2,4-difluoro-N-[3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzamide?
2,4-difluoro-N-[3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzamide has a molecular weight of 436.46 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 93124446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).