1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one

C21H26ClF2N3O — CID 158008647

IUPAC1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one
SMILESCC(C)(F)CN1CCC(F)(CCC(=O)c2cc(Cl)c(N)c3cccnc23)CC1
InChIInChI=1S/C21H26ClF2N3O/c1-20(2,23)13-27-10-7-21(24,8-11-27)6-5-17(28)15-12-16(22)18(25)14-4-3-9-26-19(14)15/h3-4,9,12H,5-8,10-11,13,25H2,1-2H3
InChIKeyFEPPBZVDDBKOHS-UHFFFAOYSA-N
MW409.91 g/mol
LogP4.99
Rot. Bonds6

About 1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one

1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one (PubChem CID 158008647) has the molecular formula C21H26ClF2N3O and a molecular weight of 409.91 g/mol. Its IUPAC name is 1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one
PubChem CID158008647
Molecular FormulaC21H26ClF2N3O
Molecular Weight409.91 g/mol
Exact Mass409.17
IUPAC Name1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one
SMILESCC(C)(F)CN1CCC(F)(CCC(=O)c2cc(Cl)c(N)c3cccnc23)CC1
InChIInChI=1S/C21H26ClF2N3O/c1-20(2,23)13-27-10-7-21(24,8-11-27)6-5-17(28)15-12-16(22)18(25)14-4-3-9-26-19(14)15/h3-4,9,12H,5-8,10-11,13,25H2,1-2H3
InChIKeyFEPPBZVDDBKOHS-UHFFFAOYSA-N
XLogP4.99
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one?
The IUPAC name of 1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one (CID 158008647) is 1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one?
The canonical SMILES for 1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one is CC(C)(F)CN1CCC(F)(CCC(=O)c2cc(Cl)c(N)c3cccnc23)CC1.
What is the InChIKey of 1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one?
The InChIKey is FEPPBZVDDBKOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF2N3O/c1-20(2,23)13-27-10-7-21(24,8-11-27)6-5-17(28)15-12-16(22)18(25)14-4-3-9-26-19(14)15/h3-4,9,12H,5-8,10-11,13,25H2,1-2H3.
What are the key properties of 1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one?
1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one has a molecular weight of 409.91 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one is sourced from PubChem (CID 158008647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).