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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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).