ethyl 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate

C28H30ClF2N3O5 — CID 126482984

IUPACethyl 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)c(-c3c(F)cccc3OC)c(Cl)cc2c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H30ClF2N3O5/c1-6-38-26(35)17-15-32-24-16(25(17)33-10-12-34(13-11-33)27(36)39-28(2,3)4)14-18(29)21(23(24)31)22-19(30)8-7-9-20(22)37-5/h7-9,14-15H,6,10-13H2,1-5H3
InChIKeyMNHOHSGOOGTWLD-UHFFFAOYSA-N
MW562.01 g/mol
LogP6.08
Rot. Bonds5

About ethyl 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate

ethyl 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 126482984) has the molecular formula C28H30ClF2N3O5 and a molecular weight of 562.01 g/mol. Its IUPAC name is ethyl 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate
PubChem CID126482984
Molecular FormulaC28H30ClF2N3O5
Molecular Weight562.01 g/mol
Exact Mass561.18
IUPAC Nameethyl 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)c(-c3c(F)cccc3OC)c(Cl)cc2c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H30ClF2N3O5/c1-6-38-26(35)17-15-32-24-16(25(17)33-10-12-34(13-11-33)27(36)39-28(2,3)4)14-18(29)21(23(24)31)22-19(30)8-7-9-20(22)37-5/h7-9,14-15H,6,10-13H2,1-5H3
InChIKeyMNHOHSGOOGTWLD-UHFFFAOYSA-N
XLogP6.08
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.01
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate (CID 126482984) is ethyl 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1cnc2c(F)c(-c3c(F)cccc3OC)c(Cl)cc2c1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is MNHOHSGOOGTWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N3O5/c1-6-38-26(35)17-15-32-24-16(25(17)33-10-12-34(13-11-33)27(36)39-28(2,3)4)14-18(29)21(23(24)31)22-19(30)8-7-9-20(22)37-5/h7-9,14-15H,6,10-13H2,1-5H3.
What are the key properties of ethyl 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate?
ethyl 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 562.01 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 126482984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).