[2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate

C26H23ClN2O5 — CID 93124235

IUPAC[2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ccc2c(c1)CN(Cc1ccc(Cl)cc1)C(=O)[C@@H](C)O2
InChIInChI=1S/C26H23ClN2O5/c1-16-26(32)29(14-18-7-9-20(27)10-8-18)15-19-13-21(11-12-23(19)33-16)28-25(31)22-5-3-4-6-24(22)34-17(2)30/h3-13,16H,14-15H2,1-2H3,(H,28,31)/t16-/m1/s1
InChIKeyCZEQPPHKYLDXQP-MRXNPFEDSA-N
MW478.93 g/mol
LogP4.83
Rot. Bonds5

About [2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate

[2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate (PubChem CID 93124235) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is [2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
PubChem CID93124235
Molecular FormulaC26H23ClN2O5
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Name[2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ccc2c(c1)CN(Cc1ccc(Cl)cc1)C(=O)[C@@H](C)O2
InChIInChI=1S/C26H23ClN2O5/c1-16-26(32)29(14-18-7-9-20(27)10-8-18)15-19-13-21(11-12-23(19)33-16)28-25(31)22-5-3-4-6-24(22)34-17(2)30/h3-13,16H,14-15H2,1-2H3,(H,28,31)/t16-/m1/s1
InChIKeyCZEQPPHKYLDXQP-MRXNPFEDSA-N
XLogP4.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
CID 42804171
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide
CID 93121556
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121582
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93121602
1-[(2S)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 93121875
1-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 93121874
2-fluoro-N-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801646
N-[(2S)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93121609
2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124194
N-[(2R)-4-[(2-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93124237
4-chloro-N-[2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801510
2-chloro-N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121128

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate (CID 93124235) is [2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1ccc2c(c1)CN(Cc1ccc(Cl)cc1)C(=O)[C@@H](C)O2.
What is the InChIKey of [2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate?
The InChIKey is CZEQPPHKYLDXQP-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-16-26(32)29(14-18-7-9-20(27)10-8-18)15-19-13-21(11-12-23(19)33-16)28-25(31)22-5-3-4-6-24(22)34-17(2)30/h3-13,16H,14-15H2,1-2H3,(H,28,31)/t16-/m1/s1.
What are the key properties of [2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate?
[2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate has a molecular weight of 478.93 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 93124235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).