tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate

C26H27ClF2N4O4 — CID 118010274

IUPACtert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(C(N)=O)cnc2c1F
InChIInChI=1S/C26H27ClF2N4O4/c1-26(2,3)37-25(35)33-10-8-32(9-11-33)23-14-12-16(27)19(20-17(28)6-5-7-18(20)36-4)21(29)22(14)31-13-15(23)24(30)34/h5-7,12-13H,8-11H2,1-4H3,(H2,30,34)
InChIKeyKEQHISIZVHZVSH-UHFFFAOYSA-N
MW532.98 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate (PubChem CID 118010274) has the molecular formula C26H27ClF2N4O4 and a molecular weight of 532.98 g/mol. Its IUPAC name is tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate
PubChem CID118010274
Molecular FormulaC26H27ClF2N4O4
Molecular Weight532.98 g/mol
Exact Mass532.17
IUPAC Nametert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(C(N)=O)cnc2c1F
InChIInChI=1S/C26H27ClF2N4O4/c1-26(2,3)37-25(35)33-10-8-32(9-11-33)23-14-12-16(27)19(20-17(28)6-5-7-18(20)36-4)21(29)22(14)31-13-15(23)24(30)34/h5-7,12-13H,8-11H2,1-4H3,(H2,30,34)
InChIKeyKEQHISIZVHZVSH-UHFFFAOYSA-N
XLogP5.00
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.98
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate (CID 118010274) is tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(C(N)=O)cnc2c1F.
What is the InChIKey of tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate?
The InChIKey is KEQHISIZVHZVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N4O4/c1-26(2,3)37-25(35)33-10-8-32(9-11-33)23-14-12-16(27)19(20-17(28)6-5-7-18(20)36-4)21(29)22(14)31-13-15(23)24(30)34/h5-7,12-13H,8-11H2,1-4H3,(H2,30,34).
What are the key properties of tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 532.98 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118010274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).