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

C28H28ClNO5 — CID 54245820

IUPAC2-[(3S,5S)-5-(5-acetylnaphthalen-1-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCC(=O)c1cccc2c([C@@H]3O[C@@H](CC(=O)O)C(=O)N(CC(C)(C)C)c4ccc(Cl)cc43)cccc12
InChIInChI=1S/C28H28ClNO5/c1-16(31)18-7-5-9-20-19(18)8-6-10-21(20)26-22-13-17(29)11-12-23(22)30(15-28(2,3)4)27(34)24(35-26)14-25(32)33/h5-13,24,26H,14-15H2,1-4H3,(H,32,33)/t24-,26-/m0/s1
InChIKeyQTESAHSOGYIZMM-AHWVRZQESA-N
MW493.99 g/mol
LogP6.04
Rot. Bonds5

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

2-[(3S,5S)-5-(5-acetylnaphthalen-1-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 54245820) has the molecular formula C28H28ClNO5 and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-[(3S,5S)-5-(5-acetylnaphthalen-1-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S)-5-(5-acetylnaphthalen-1-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID54245820
Molecular FormulaC28H28ClNO5
Molecular Weight493.99 g/mol
Exact Mass493.17
IUPAC Name2-[(3S,5S)-5-(5-acetylnaphthalen-1-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCC(=O)c1cccc2c([C@@H]3O[C@@H](CC(=O)O)C(=O)N(CC(C)(C)C)c4ccc(Cl)cc43)cccc12
InChIInChI=1S/C28H28ClNO5/c1-16(31)18-7-5-9-20-19(18)8-6-10-21(20)26-22-13-17(29)11-12-23(22)30(15-28(2,3)4)27(34)24(35-26)14-25(32)33/h5-13,24,26H,14-15H2,1-4H3,(H,32,33)/t24-,26-/m0/s1
InChIKeyQTESAHSOGYIZMM-AHWVRZQESA-N
XLogP6.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-5-(5-acetylnaphthalen-1-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 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) is 2-[(3S,5S)-5-(5-acetylnaphthalen-1-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S)-5-(5-acetylnaphthalen-1-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S)-5-(5-acetylnaphthalen-1-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is CC(=O)c1cccc2c([C@@H]3O[C@@H](CC(=O)O)C(=O)N(CC(C)(C)C)c4ccc(Cl)cc43)cccc12.
What is the InChIKey of 2-[(3S,5S)-5-(5-acetylnaphthalen-1-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is QTESAHSOGYIZMM-AHWVRZQESA-N. The full InChI is InChI=1S/C28H28ClNO5/c1-16(31)18-7-5-9-20-19(18)8-6-10-21(20)26-22-13-17(29)11-12-23(22)30(15-28(2,3)4)27(34)24(35-26)14-25(32)33/h5-13,24,26H,14-15H2,1-4H3,(H,32,33)/t24-,26-/m0/s1.
What are the key properties of 2-[(3S,5S)-5-(5-acetylnaphthalen-1-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
2-[(3S,5S)-5-(5-acetylnaphthalen-1-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 493.99 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-5-(5-acetylnaphthalen-1-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 54245820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).