[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'}

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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).