1-[2-(1-tert-butylpiperidin-1-ium-1-yl)ethyl]-5,7-difluoroquinolin-2-one

C20H27F2N2O+ — CID 173113235

IUPAC1-[2-(1-tert-butylpiperidin-1-ium-1-yl)ethyl]-5,7-difluoroquinolin-2-one
SMILESCC(C)(C)[N+]1(CCn2c(=O)ccc3c(F)cc(F)cc32)CCCCC1
InChIInChI=1S/C20H27F2N2O/c1-20(2,3)24(10-5-4-6-11-24)12-9-23-18-14-15(21)13-17(22)16(18)7-8-19(23)25/h7-8,13-14H,4-6,9-12H2,1-3H3/q+1
InChIKeyXOKWCOOJNITTPA-UHFFFAOYSA-N
MW349.45 g/mol
LogP4.08
Rot. Bonds3

About 1-[2-(1-tert-butylpiperidin-1-ium-1-yl)ethyl]-5,7-difluoroquinolin-2-one

1-[2-(1-tert-butylpiperidin-1-ium-1-yl)ethyl]-5,7-difluoroquinolin-2-one (PubChem CID 173113235) has the molecular formula C20H27F2N2O+ and a molecular weight of 349.45 g/mol. Its IUPAC name is 1-[2-(1-tert-butylpiperidin-1-ium-1-yl)ethyl]-5,7-difluoroquinolin-2-one.

Molecular Properties

Compound Name1-[2-(1-tert-butylpiperidin-1-ium-1-yl)ethyl]-5,7-difluoroquinolin-2-one
PubChem CID173113235
Molecular FormulaC20H27F2N2O+
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Name1-[2-(1-tert-butylpiperidin-1-ium-1-yl)ethyl]-5,7-difluoroquinolin-2-one
SMILESCC(C)(C)[N+]1(CCn2c(=O)ccc3c(F)cc(F)cc32)CCCCC1
InChIInChI=1S/C20H27F2N2O/c1-20(2,3)24(10-5-4-6-11-24)12-9-23-18-14-15(21)13-17(22)16(18)7-8-19(23)25/h7-8,13-14H,4-6,9-12H2,1-3H3/q+1
InChIKeyXOKWCOOJNITTPA-UHFFFAOYSA-N
XLogP4.08
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-tert-butylpiperidin-1-ium-1-yl)ethyl]-5,7-difluoroquinolin-2-one?
The IUPAC name of 1-[2-(1-tert-butylpiperidin-1-ium-1-yl)ethyl]-5,7-difluoroquinolin-2-one (CID 173113235) is 1-[2-(1-tert-butylpiperidin-1-ium-1-yl)ethyl]-5,7-difluoroquinolin-2-one.
What is the SMILES notation for 1-[2-(1-tert-butylpiperidin-1-ium-1-yl)ethyl]-5,7-difluoroquinolin-2-one?
The canonical SMILES for 1-[2-(1-tert-butylpiperidin-1-ium-1-yl)ethyl]-5,7-difluoroquinolin-2-one is CC(C)(C)[N+]1(CCn2c(=O)ccc3c(F)cc(F)cc32)CCCCC1.
What is the InChIKey of 1-[2-(1-tert-butylpiperidin-1-ium-1-yl)ethyl]-5,7-difluoroquinolin-2-one?
The InChIKey is XOKWCOOJNITTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N2O/c1-20(2,3)24(10-5-4-6-11-24)12-9-23-18-14-15(21)13-17(22)16(18)7-8-19(23)25/h7-8,13-14H,4-6,9-12H2,1-3H3/q+1.
What are the key properties of 1-[2-(1-tert-butylpiperidin-1-ium-1-yl)ethyl]-5,7-difluoroquinolin-2-one?
1-[2-(1-tert-butylpiperidin-1-ium-1-yl)ethyl]-5,7-difluoroquinolin-2-one has a molecular weight of 349.45 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-tert-butylpiperidin-1-ium-1-yl)ethyl]-5,7-difluoroquinolin-2-one is sourced from PubChem (CID 173113235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).