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

C21H23ClN2O4 — CID 93121550

IUPACN-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
SMILESCC[C@H]1Oc2ccc(NC(=O)COC)cc2CN(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H23ClN2O4/c1-3-18-21(26)24(11-14-4-6-16(22)7-5-14)12-15-10-17(8-9-19(15)28-18)23-20(25)13-27-2/h4-10,18H,3,11-13H2,1-2H3,(H,23,25)/t18-/m1/s1
InChIKeyPBPWXFTWUPECMP-GOSISDBHSA-N
MW402.88 g/mol
LogP3.62
Rot. Bonds6

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

N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide (PubChem CID 93121550) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
PubChem CID93121550
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC NameN-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
SMILESCC[C@H]1Oc2ccc(NC(=O)COC)cc2CN(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H23ClN2O4/c1-3-18-21(26)24(11-14-4-6-16(22)7-5-14)12-15-10-17(8-9-19(15)28-18)23-20(25)13-27-2/h4-10,18H,3,11-13H2,1-2H3,(H,23,25)/t18-/m1/s1
InChIKeyPBPWXFTWUPECMP-GOSISDBHSA-N
XLogP3.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93121144
N-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93121454
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-[(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
[2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
CID 42804171
N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801494
1-[2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 42801793
N-[(2S)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93121609
N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93124151
N-[4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
CID 42804255

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide?
The IUPAC name of N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide (CID 93121550) is N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide is CC[C@H]1Oc2ccc(NC(=O)COC)cc2CN(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide?
The InChIKey is PBPWXFTWUPECMP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-3-18-21(26)24(11-14-4-6-16(22)7-5-14)12-15-10-17(8-9-19(15)28-18)23-20(25)13-27-2/h4-10,18H,3,11-13H2,1-2H3,(H,23,25)/t18-/m1/s1.
What are the key properties of N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide?
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide has a molecular weight of 402.88 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide is sourced from PubChem (CID 93121550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).