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

C22H25ClN2O3 — CID 93120566

IUPACN-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide
SMILESCC[C@@H](C)N1Cc2cc(NC(=O)c3ccc(Cl)cc3)ccc2O[C@H](CC)C1=O
InChIInChI=1S/C22H25ClN2O3/c1-4-14(3)25-13-16-12-18(10-11-20(16)28-19(5-2)22(25)27)24-21(26)15-6-8-17(23)9-7-15/h6-12,14,19H,4-5,13H2,1-3H3,(H,24,26)/t14-,19-/m1/s1
InChIKeyRMDGHKGTOOKQRY-AUUYWEPGSA-N
MW400.91 g/mol
LogP4.89
Rot. Bonds5

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

N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide (PubChem CID 93120566) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide
PubChem CID93120566
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC NameN-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide
SMILESCC[C@@H](C)N1Cc2cc(NC(=O)c3ccc(Cl)cc3)ccc2O[C@H](CC)C1=O
InChIInChI=1S/C22H25ClN2O3/c1-4-14(3)25-13-16-12-18(10-11-20(16)28-19(5-2)22(25)27)24-21(26)15-6-8-17(23)9-7-15/h6-12,14,19H,4-5,13H2,1-3H3,(H,24,26)/t14-,19-/m1/s1
InChIKeyRMDGHKGTOOKQRY-AUUYWEPGSA-N
XLogP4.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93123986
N-[(2R)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120568
4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121445
N-[(2S)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
CID 93121563
N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide
CID 93124571
N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide
CID 93124390
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide
CID 93121556
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-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93121550
N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
CID 93120350
N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide
CID 93124415
N-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide
CID 93120629

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide?
The IUPAC name of N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide (CID 93120566) is N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide?
The canonical SMILES for N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide is CC[C@@H](C)N1Cc2cc(NC(=O)c3ccc(Cl)cc3)ccc2O[C@H](CC)C1=O.
What is the InChIKey of N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide?
The InChIKey is RMDGHKGTOOKQRY-AUUYWEPGSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-4-14(3)25-13-16-12-18(10-11-20(16)28-19(5-2)22(25)27)24-21(26)15-6-8-17(23)9-7-15/h6-12,14,19H,4-5,13H2,1-3H3,(H,24,26)/t14-,19-/m1/s1.
What are the key properties of N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide?
N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide has a molecular weight of 400.91 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide is sourced from PubChem (CID 93120566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).