2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide

C28H32ClN3O3 — CID 18392936

IUPAC2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
SMILESCN(C)CC(C)(C)CN1C(=O)[C@H](CC(N)=O)O[C@@H](c2cccc3ccccc23)c2cc(Cl)ccc21
InChIInChI=1S/C28H32ClN3O3/c1-28(2,16-31(3)4)17-32-23-13-12-19(29)14-22(23)26(35-24(27(32)34)15-25(30)33)21-11-7-9-18-8-5-6-10-20(18)21/h5-14,24,26H,15-17H2,1-4H3,(H2,30,33)/t24-,26-/m0/s1
InChIKeyLSUMZFHYSNCXJV-AHWVRZQESA-N
MW494.04 g/mol
LogP4.78
Rot. Bonds7

About 2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide

2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide (PubChem CID 18392936) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is 2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
PubChem CID18392936
Molecular FormulaC28H32ClN3O3
Molecular Weight494.04 g/mol
Exact Mass493.21
IUPAC Name2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
SMILESCN(C)CC(C)(C)CN1C(=O)[C@H](CC(N)=O)O[C@@H](c2cccc3ccccc23)c2cc(Cl)ccc21
InChIInChI=1S/C28H32ClN3O3/c1-28(2,16-31(3)4)17-32-23-13-12-19(29)14-22(23)26(35-24(27(32)34)15-25(30)33)21-11-7-9-18-8-5-6-10-20(18)21/h5-14,24,26H,15-17H2,1-4H3,(H2,30,33)/t24-,26-/m0/s1
InChIKeyLSUMZFHYSNCXJV-AHWVRZQESA-N
XLogP4.78
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?
The IUPAC name of 2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide (CID 18392936) is 2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?
The canonical SMILES for 2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide is CN(C)CC(C)(C)CN1C(=O)[C@H](CC(N)=O)O[C@@H](c2cccc3ccccc23)c2cc(Cl)ccc21.
What is the InChIKey of 2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?
The InChIKey is LSUMZFHYSNCXJV-AHWVRZQESA-N. The full InChI is InChI=1S/C28H32ClN3O3/c1-28(2,16-31(3)4)17-32-23-13-12-19(29)14-22(23)26(35-24(27(32)34)15-25(30)33)21-11-7-9-18-8-5-6-10-20(18)21/h5-14,24,26H,15-17H2,1-4H3,(H2,30,33)/t24-,26-/m0/s1.
What are the key properties of 2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?
2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide has a molecular weight of 494.04 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide is sourced from PubChem (CID 18392936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).