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

C25H23N3O5 — CID 93120350

IUPACN-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
SMILESCC[C@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN(Cc2ccccc2)C1=O
InChIInChI=1S/C25H23N3O5/c1-2-22-25(30)27(15-17-6-4-3-5-7-17)16-19-14-20(10-13-23(19)33-22)26-24(29)18-8-11-21(12-9-18)28(31)32/h3-14,22H,2,15-16H2,1H3,(H,26,29)/t22-/m1/s1
InChIKeySSVWDDJZVBMSHI-JOCHJYFZSA-N
MW445.48 g/mol
LogP4.55
Rot. Bonds6

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

N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide (PubChem CID 93120350) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
PubChem CID93120350
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC NameN-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
SMILESCC[C@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN(Cc2ccccc2)C1=O
InChIInChI=1S/C25H23N3O5/c1-2-22-25(30)27(15-17-6-4-3-5-7-17)16-19-14-20(10-13-23(19)33-22)26-24(29)18-8-11-21(12-9-18)28(31)32/h3-14,22H,2,15-16H2,1H3,(H,26,29)/t22-/m1/s1
InChIKeySSVWDDJZVBMSHI-JOCHJYFZSA-N
XLogP4.55
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
CID 93124091
4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121445
N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801494
N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide
CID 93124131
N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93120356
2-chloro-N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121128
N-[(2S)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
CID 93121563
2-chloro-N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124313
N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide
CID 93124571
N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide
CID 93124083
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide
CID 93121556
(2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93121566

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide?
The IUPAC name of N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide (CID 93120350) is N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide is CC[C@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN(Cc2ccccc2)C1=O.
What is the InChIKey of N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide?
The InChIKey is SSVWDDJZVBMSHI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-2-22-25(30)27(15-17-6-4-3-5-7-17)16-19-14-20(10-13-23(19)33-22)26-24(29)18-8-11-21(12-9-18)28(31)32/h3-14,22H,2,15-16H2,1H3,(H,26,29)/t22-/m1/s1.
What are the key properties of N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide?
N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide has a molecular weight of 445.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide is sourced from PubChem (CID 93120350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).