2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

C25H29ClN2O5 — CID 69074135

IUPAC2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCC(=O)NCc1cccc(C2OC(CC(=O)O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1
InChIInChI=1S/C25H29ClN2O5/c1-15(29)27-13-16-6-5-7-17(10-16)23-19-11-18(26)8-9-20(19)28(14-25(2,3)4)24(32)21(33-23)12-22(30)31/h5-11,21,23H,12-14H2,1-4H3,(H,27,29)(H,30,31)
InChIKeyIHFGPYSCRQGAIM-UHFFFAOYSA-N
MW472.97 g/mol
LogP4.32
Rot. Bonds6

About 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 69074135) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID69074135
Molecular FormulaC25H29ClN2O5
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC Name2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCC(=O)NCc1cccc(C2OC(CC(=O)O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1
InChIInChI=1S/C25H29ClN2O5/c1-15(29)27-13-16-6-5-7-17(10-16)23-19-11-18(26)8-9-20(19)28(14-25(2,3)4)24(32)21(33-23)12-22(30)31/h5-11,21,23H,12-14H2,1-4H3,(H,27,29)(H,30,31)
InChIKeyIHFGPYSCRQGAIM-UHFFFAOYSA-N
XLogP4.32
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid 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-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyclohexylmethyl)acetamide
CID 67177664
N-[[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-2-(2-fluorophenyl)acetamide
CID 67178361
[3-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid
CID 67224679
2-[(3S,5S)-5-(5-acetylnaphthalen-1-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 54245820
2-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[4-(methylamino)naphthalen-1-yl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 67661159
2-[7-chloro-1-(2,2-dimethylpropyl)-5-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 69070884
2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 67224780
2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68936330
2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68934417
2-[5-[4-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
CID 69070942
benzyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11027785
2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride
CID 68987229

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (CID 69074135) is 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is CC(=O)NCc1cccc(C2OC(CC(=O)O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1.
What is the InChIKey of 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is IHFGPYSCRQGAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c1-15(29)27-13-16-6-5-7-17(10-16)23-19-11-18(26)8-9-20(19)28(14-25(2,3)4)24(32)21(33-23)12-22(30)31/h5-11,21,23H,12-14H2,1-4H3,(H,27,29)(H,30,31).
What are the key properties of 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 472.97 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 69074135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).