4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid

C23H20ClF2N3O4 — CID 126482788

IUPAC4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(C)=O)CC3)c(C(=O)O)cnc2c1F
InChIInChI=1S/C23H20ClF2N3O4/c1-12(30)28-6-8-29(9-7-28)22-13-10-15(24)18(19-16(25)4-3-5-17(19)33-2)20(26)21(13)27-11-14(22)23(31)32/h3-5,10-11H,6-9H2,1-2H3,(H,31,32)
InChIKeyCJTHFMCBYDFXBM-UHFFFAOYSA-N
MW475.88 g/mol
LogP4.21
Rot. Bonds4

About 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid

4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid (PubChem CID 126482788) has the molecular formula C23H20ClF2N3O4 and a molecular weight of 475.88 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid
PubChem CID126482788
Molecular FormulaC23H20ClF2N3O4
Molecular Weight475.88 g/mol
Exact Mass475.11
IUPAC Name4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(C)=O)CC3)c(C(=O)O)cnc2c1F
InChIInChI=1S/C23H20ClF2N3O4/c1-12(30)28-6-8-29(9-7-28)22-13-10-15(24)18(19-16(25)4-3-5-17(19)33-2)20(26)21(13)27-11-14(22)23(31)32/h3-5,10-11H,6-9H2,1-2H3,(H,31,32)
InChIKeyCJTHFMCBYDFXBM-UHFFFAOYSA-N
XLogP4.21
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.88
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid (CID 126482788) is 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(C)=O)CC3)c(C(=O)O)cnc2c1F.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid?
The InChIKey is CJTHFMCBYDFXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O4/c1-12(30)28-6-8-29(9-7-28)22-13-10-15(24)18(19-16(25)4-3-5-17(19)33-2)20(26)21(13)27-11-14(22)23(31)32/h3-5,10-11H,6-9H2,1-2H3,(H,31,32).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid?
4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid has a molecular weight of 475.88 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 126482788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).