2-chloro-4-fluoro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide

C22H22ClFN4O — CID 46505207

IUPAC2-chloro-4-fluoro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc12
InChIInChI=1S/C22H22ClFN4O/c1-14-11-21(28-9-7-27(2)8-10-28)26-20-6-4-16(13-18(14)20)25-22(29)17-5-3-15(24)12-19(17)23/h3-6,11-13H,7-10H2,1-2H3,(H,25,29)
InChIKeyVNPSTHZSEFTKPA-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.34
Rot. Bonds3

About 2-chloro-4-fluoro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide

2-chloro-4-fluoro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide (PubChem CID 46505207) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide
PubChem CID46505207
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name2-chloro-4-fluoro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc12
InChIInChI=1S/C22H22ClFN4O/c1-14-11-21(28-9-7-27(2)8-10-28)26-20-6-4-16(13-18(14)20)25-22(29)17-5-3-15(24)12-19(17)23/h3-6,11-13H,7-10H2,1-2H3,(H,25,29)
InChIKeyVNPSTHZSEFTKPA-UHFFFAOYSA-N
XLogP4.34
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide (CID 46505207) is 2-chloro-4-fluoro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide is Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc12.
What is the InChIKey of 2-chloro-4-fluoro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide?
The InChIKey is VNPSTHZSEFTKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-14-11-21(28-9-7-27(2)8-10-28)26-20-6-4-16(13-18(14)20)25-22(29)17-5-3-15(24)12-19(17)23/h3-6,11-13H,7-10H2,1-2H3,(H,25,29).
What are the key properties of 2-chloro-4-fluoro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide?
2-chloro-4-fluoro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide has a molecular weight of 412.90 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide is sourced from PubChem (CID 46505207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).