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

C25H24ClF2N3O4 — CID 126483133

IUPACethyl 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)c(-c3c(F)cccc3OC)c(Cl)cc2c1N1CCN(C(C)=O)CC1
InChIInChI=1S/C25H24ClF2N3O4/c1-4-35-25(33)16-13-29-23-15(24(16)31-10-8-30(9-11-31)14(2)32)12-17(26)20(22(23)28)21-18(27)6-5-7-19(21)34-3/h5-7,12-13H,4,8-11H2,1-3H3
InChIKeyGDCISQHPXACLQC-UHFFFAOYSA-N
MW503.93 g/mol
LogP4.69
Rot. Bonds5

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

ethyl 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate (PubChem CID 126483133) has the molecular formula C25H24ClF2N3O4 and a molecular weight of 503.93 g/mol. Its IUPAC name is ethyl 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate
PubChem CID126483133
Molecular FormulaC25H24ClF2N3O4
Molecular Weight503.93 g/mol
Exact Mass503.14
IUPAC Nameethyl 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)c(-c3c(F)cccc3OC)c(Cl)cc2c1N1CCN(C(C)=O)CC1
InChIInChI=1S/C25H24ClF2N3O4/c1-4-35-25(33)16-13-29-23-15(24(16)31-10-8-30(9-11-31)14(2)32)12-17(26)20(22(23)28)21-18(27)6-5-7-19(21)34-3/h5-7,12-13H,4,8-11H2,1-3H3
InChIKeyGDCISQHPXACLQC-UHFFFAOYSA-N
XLogP4.69
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.93
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate (CID 126483133) is ethyl 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2c(F)c(-c3c(F)cccc3OC)c(Cl)cc2c1N1CCN(C(C)=O)CC1.
What is the InChIKey of ethyl 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate?
The InChIKey is GDCISQHPXACLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N3O4/c1-4-35-25(33)16-13-29-23-15(24(16)31-10-8-30(9-11-31)14(2)32)12-17(26)20(22(23)28)21-18(27)6-5-7-19(21)34-3/h5-7,12-13H,4,8-11H2,1-3H3.
What are the key properties of ethyl 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate?
ethyl 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate has a molecular weight of 503.93 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate is sourced from PubChem (CID 126483133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).