2-chloro-4-fluoro-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzamide

C21H22ClFN2O2 — CID 16927207

IUPAC2-chloro-4-fluoro-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzamide
SMILESCC(C)CCN1C(=O)CCc2cc(NC(=O)c3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C21H22ClFN2O2/c1-13(2)9-10-25-19-7-5-16(11-14(19)3-8-20(25)26)24-21(27)17-6-4-15(23)12-18(17)22/h4-7,11-13H,3,8-10H2,1-2H3,(H,24,27)
InChIKeyPSGXKXPYGDXGJJ-UHFFFAOYSA-N
MW388.87 g/mol
LogP5.06
Rot. Bonds5

About 2-chloro-4-fluoro-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzamide

2-chloro-4-fluoro-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzamide (PubChem CID 16927207) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzamide
PubChem CID16927207
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name2-chloro-4-fluoro-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzamide
SMILESCC(C)CCN1C(=O)CCc2cc(NC(=O)c3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C21H22ClFN2O2/c1-13(2)9-10-25-19-7-5-16(11-14(19)3-8-20(25)26)24-21(27)17-6-4-15(23)12-18(17)22/h4-7,11-13H,3,8-10H2,1-2H3,(H,24,27)
InChIKeyPSGXKXPYGDXGJJ-UHFFFAOYSA-N
XLogP5.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.87
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzamide (CID 16927207) is 2-chloro-4-fluoro-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzamide is CC(C)CCN1C(=O)CCc2cc(NC(=O)c3ccc(F)cc3Cl)ccc21.
What is the InChIKey of 2-chloro-4-fluoro-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzamide?
The InChIKey is PSGXKXPYGDXGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c1-13(2)9-10-25-19-7-5-16(11-14(19)3-8-20(25)26)24-21(27)17-6-4-15(23)12-18(17)22/h4-7,11-13H,3,8-10H2,1-2H3,(H,24,27).
What are the key properties of 2-chloro-4-fluoro-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzamide?
2-chloro-4-fluoro-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzamide has a molecular weight of 388.87 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzamide is sourced from PubChem (CID 16927207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).