3-[2-(azepan-1-yl)ethyl]-5-propanoyl-1,3-benzoxazol-2-one

C18H24N2O3 — CID 25196422

IUPAC3-[2-(azepan-1-yl)ethyl]-5-propanoyl-1,3-benzoxazol-2-one
SMILESCCC(=O)c1ccc2oc(=O)n(CCN3CCCCCC3)c2c1
InChIInChI=1S/C18H24N2O3/c1-2-16(21)14-7-8-17-15(13-14)20(18(22)23-17)12-11-19-9-5-3-4-6-10-19/h7-8,13H,2-6,9-12H2,1H3
InChIKeyQFTTVAGCWMNDSO-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.06
Rot. Bonds5

About 3-[2-(azepan-1-yl)ethyl]-5-propanoyl-1,3-benzoxazol-2-one

3-[2-(azepan-1-yl)ethyl]-5-propanoyl-1,3-benzoxazol-2-one (PubChem CID 25196422) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)ethyl]-5-propanoyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)ethyl]-5-propanoyl-1,3-benzoxazol-2-one
PubChem CID25196422
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name3-[2-(azepan-1-yl)ethyl]-5-propanoyl-1,3-benzoxazol-2-one
SMILESCCC(=O)c1ccc2oc(=O)n(CCN3CCCCCC3)c2c1
InChIInChI=1S/C18H24N2O3/c1-2-16(21)14-7-8-17-15(13-14)20(18(22)23-17)12-11-19-9-5-3-4-6-10-19/h7-8,13H,2-6,9-12H2,1H3
InChIKeyQFTTVAGCWMNDSO-UHFFFAOYSA-N
XLogP3.06
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-Piperidinopropyl)-6-propanoyl benzoxazolin-2-one, 6
CID 10313682
3-[4-[4-(4-Acetylphenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 8128871
3-[2-(4-Methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
CID 2811643
6-[3-(4-Benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 14556336
methyl 2-[7-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 168294333
Jpb 5
CID 3043000
3-Methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid
CID 9990174
2-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 752257
6-Benzoyl-3-(2-dimethylamino-ethyl)-3H-benzooxazol-2-one
CID 10662728
3-(2-Piperidin-1-yl-ethyl)-6-propionyl-3H-benzooxazol-2-one
CID 10733148
Ethyl 3-benzyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate
CID 16027908
6-fluoro-3-[1-[2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)ethyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 44266164

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)ethyl]-5-propanoyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(azepan-1-yl)ethyl]-5-propanoyl-1,3-benzoxazol-2-one (CID 25196422) is 3-[2-(azepan-1-yl)ethyl]-5-propanoyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)ethyl]-5-propanoyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(azepan-1-yl)ethyl]-5-propanoyl-1,3-benzoxazol-2-one is CCC(=O)c1ccc2oc(=O)n(CCN3CCCCCC3)c2c1.
What is the InChIKey of 3-[2-(azepan-1-yl)ethyl]-5-propanoyl-1,3-benzoxazol-2-one?
The InChIKey is QFTTVAGCWMNDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-2-16(21)14-7-8-17-15(13-14)20(18(22)23-17)12-11-19-9-5-3-4-6-10-19/h7-8,13H,2-6,9-12H2,1H3.
What are the key properties of 3-[2-(azepan-1-yl)ethyl]-5-propanoyl-1,3-benzoxazol-2-one?
3-[2-(azepan-1-yl)ethyl]-5-propanoyl-1,3-benzoxazol-2-one has a molecular weight of 316.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)ethyl]-5-propanoyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 25196422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).