[3-[5-[3-(acetamidomethyl)phenyl]-7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate

C34H37ClFN3O6 — CID 67177568

IUPAC[3-[5-[3-(acetamidomethyl)phenyl]-7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
SMILESCC(=O)NCc1cccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1
InChIInChI=1S/C34H37ClFN3O6/c1-21(40)37-17-23-8-7-10-24(14-23)32-27-15-26(35)12-13-29(27)39(19-34(3,4)20-44-22(2)41)33(43)30(45-32)16-31(42)38-18-25-9-5-6-11-28(25)36/h5-15,30,32H,16-20H2,1-4H3,(H,37,40)(H,38,42)
InChIKeySXOOYHZUFIUOTJ-UHFFFAOYSA-N
MW638.14 g/mol
LogP5.23
Rot. Bonds11

About [3-[5-[3-(acetamidomethyl)phenyl]-7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate

[3-[5-[3-(acetamidomethyl)phenyl]-7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate (PubChem CID 67177568) has the molecular formula C34H37ClFN3O6 and a molecular weight of 638.14 g/mol. Its IUPAC name is [3-[5-[3-(acetamidomethyl)phenyl]-7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-[5-[3-(acetamidomethyl)phenyl]-7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
PubChem CID67177568
Molecular FormulaC34H37ClFN3O6
Molecular Weight638.14 g/mol
Exact Mass637.24
IUPAC Name[3-[5-[3-(acetamidomethyl)phenyl]-7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
SMILESCC(=O)NCc1cccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1
InChIInChI=1S/C34H37ClFN3O6/c1-21(40)37-17-23-8-7-10-24(14-23)32-27-15-26(35)12-13-29(27)39(19-34(3,4)20-44-22(2)41)33(43)30(45-32)16-31(42)38-18-25-9-5-6-11-28(25)36/h5-15,30,32H,16-20H2,1-4H3,(H,37,40)(H,38,42)
InChIKeySXOOYHZUFIUOTJ-UHFFFAOYSA-N
XLogP5.23
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.14
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[5-[3-(acetamidomethyl)phenyl]-7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-(acetamidomethyl)phenyl]-7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-[5-[3-(acetamidomethyl)phenyl]-7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate (CID 67177568) is [3-[5-[3-(acetamidomethyl)phenyl]-7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [3-[5-[3-(acetamidomethyl)phenyl]-7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-[5-[3-(acetamidomethyl)phenyl]-7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate is CC(=O)NCc1cccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1.
What is the InChIKey of [3-[5-[3-(acetamidomethyl)phenyl]-7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
The InChIKey is SXOOYHZUFIUOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClFN3O6/c1-21(40)37-17-23-8-7-10-24(14-23)32-27-15-26(35)12-13-29(27)39(19-34(3,4)20-44-22(2)41)33(43)30(45-32)16-31(42)38-18-25-9-5-6-11-28(25)36/h5-15,30,32H,16-20H2,1-4H3,(H,37,40)(H,38,42).
What are the key properties of [3-[5-[3-(acetamidomethyl)phenyl]-7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
[3-[5-[3-(acetamidomethyl)phenyl]-7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 638.14 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[3-(acetamidomethyl)phenyl]-7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 67177568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).