4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one

C20H29FN2O2 — CID 68911253

IUPAC4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one
SMILESCCCCC1CCN(CC(F)CN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C20H29FN2O2/c1-2-3-6-16-9-11-22(12-10-16)13-17(21)14-23-18-7-4-5-8-19(18)25-15-20(23)24/h4-5,7-8,16-17H,2-3,6,9-15H2,1H3
InChIKeyGCJHFQNTLGQJJF-UHFFFAOYSA-N
MW348.46 g/mol
LogP3.65
Rot. Bonds7

About 4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one

4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one (PubChem CID 68911253) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one
PubChem CID68911253
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one
SMILESCCCCC1CCN(CC(F)CN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C20H29FN2O2/c1-2-3-6-16-9-11-22(12-10-16)13-17(21)14-23-18-7-4-5-8-19(18)25-15-20(23)24/h4-5,7-8,16-17H,2-3,6,9-15H2,1H3
InChIKeyGCJHFQNTLGQJJF-UHFFFAOYSA-N
XLogP3.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one (CID 68911253) is 4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one is CCCCC1CCN(CC(F)CN2C(=O)COc3ccccc32)CC1.
What is the InChIKey of 4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one?
The InChIKey is GCJHFQNTLGQJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-2-3-6-16-9-11-22(12-10-16)13-17(21)14-23-18-7-4-5-8-19(18)25-15-20(23)24/h4-5,7-8,16-17H,2-3,6,9-15H2,1H3.
What are the key properties of 4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one?
4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one has a molecular weight of 348.46 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 68911253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).