3-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one

C21H25N2O3+ — CID 9460342

IUPAC3-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc([C@@H]2CCCCC[NH+]2Cn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C21H24N2O3/c1-25-17-12-10-16(11-13-17)18-7-3-2-6-14-22(18)15-23-19-8-4-5-9-20(19)26-21(23)24/h4-5,8-13,18H,2-3,6-7,14-15H2,1H3/p+1/t18-/m0/s1
InChIKeyGBULUPXKWJAEGK-SFHVURJKSA-O
MW353.44 g/mol
LogP2.76
Rot. Bonds4

About 3-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one

3-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 9460342) has the molecular formula C21H25N2O3+ and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID9460342
Molecular FormulaC21H25N2O3+
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name3-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc([C@@H]2CCCCC[NH+]2Cn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C21H24N2O3/c1-25-17-12-10-16(11-13-17)18-7-3-2-6-14-22(18)15-23-19-8-4-5-9-20(19)26-21(23)24/h4-5,8-13,18H,2-3,6-7,14-15H2,1H3/p+1/t18-/m0/s1
InChIKeyGBULUPXKWJAEGK-SFHVURJKSA-O
XLogP2.76
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9460325
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-benzoxazol-2-one
CID 27374839
3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride
CID 171330239
3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 65325780
N-ethyl-N-(4-methoxyphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 20949216
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 9318404
2-(4-methoxyphenoxy)ethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium
CID 9451155
6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 11944257
3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one
CID 9324223
1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
CID 9324892
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401009
3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 25473352

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one (CID 9460342) is 3-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one is COc1ccc([C@@H]2CCCCC[NH+]2Cn2c(=O)oc3ccccc32)cc1.
What is the InChIKey of 3-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is GBULUPXKWJAEGK-SFHVURJKSA-O. The full InChI is InChI=1S/C21H24N2O3/c1-25-17-12-10-16(11-13-17)18-7-3-2-6-14-22(18)15-23-19-8-4-5-9-20(19)26-21(23)24/h4-5,8-13,18H,2-3,6-7,14-15H2,1H3/p+1/t18-/m0/s1.
What are the key properties of 3-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one?
3-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 353.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 9460342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).