2-[(3S,5S)-5-[3-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide

C30H33ClFN3O3 — CID 57212330

IUPAC2-[(3S,5S)-5-[3-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCC(C)(C)CN1C(=O)[C@H](CC(=O)NCc2ccccc2F)O[C@@H](c2cccc(CN)c2)c2cc(Cl)ccc21
InChIInChI=1S/C30H33ClFN3O3/c1-30(2,3)18-35-25-12-11-22(31)14-23(25)28(20-9-6-7-19(13-20)16-33)38-26(29(35)37)15-27(36)34-17-21-8-4-5-10-24(21)32/h4-14,26,28H,15-18,33H2,1-3H3,(H,34,36)/t26-,28-/m0/s1
InChIKeyWNNHOKUZGDESHR-XCZPVHLTSA-N
MW538.06 g/mol
LogP5.51
Rot. Bonds7

About 2-[(3S,5S)-5-[3-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide

2-[(3S,5S)-5-[3-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 57212330) has the molecular formula C30H33ClFN3O3 and a molecular weight of 538.06 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[3-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S,5S)-5-[3-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID57212330
Molecular FormulaC30H33ClFN3O3
Molecular Weight538.06 g/mol
Exact Mass537.22
IUPAC Name2-[(3S,5S)-5-[3-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCC(C)(C)CN1C(=O)[C@H](CC(=O)NCc2ccccc2F)O[C@@H](c2cccc(CN)c2)c2cc(Cl)ccc21
InChIInChI=1S/C30H33ClFN3O3/c1-30(2,3)18-35-25-12-11-22(31)14-23(25)28(20-9-6-7-19(13-20)16-33)38-26(29(35)37)15-27(36)34-17-21-8-4-5-10-24(21)32/h4-14,26,28H,15-18,33H2,1-3H3,(H,34,36)/t26-,28-/m0/s1
InChIKeyWNNHOKUZGDESHR-XCZPVHLTSA-N
XLogP5.51
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.06
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,5S)-5-[3-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide 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 2-[(3S,5S)-5-[3-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3S,5S)-5-[3-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (CID 57212330) is 2-[(3S,5S)-5-[3-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3S,5S)-5-[3-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3S,5S)-5-[3-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is CC(C)(C)CN1C(=O)[C@H](CC(=O)NCc2ccccc2F)O[C@@H](c2cccc(CN)c2)c2cc(Cl)ccc21.
What is the InChIKey of 2-[(3S,5S)-5-[3-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is WNNHOKUZGDESHR-XCZPVHLTSA-N. The full InChI is InChI=1S/C30H33ClFN3O3/c1-30(2,3)18-35-25-12-11-22(31)14-23(25)28(20-9-6-7-19(13-20)16-33)38-26(29(35)37)15-27(36)34-17-21-8-4-5-10-24(21)32/h4-14,26,28H,15-18,33H2,1-3H3,(H,34,36)/t26-,28-/m0/s1.
What are the key properties of 2-[(3S,5S)-5-[3-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?
2-[(3S,5S)-5-[3-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 538.06 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-5-[3-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 57212330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).