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

C28H31ClF2N4O4 — CID 122601890

IUPACtert-butyl (2R,6S)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)c(C(N)=O)cnc2c1F
InChIInChI=1S/C28H31ClF2N4O4/c1-14-12-34(13-15(2)35(14)27(37)39-28(3,4)5)25-16-10-18(29)21(22-19(30)8-7-9-20(22)38-6)23(31)24(16)33-11-17(25)26(32)36/h7-11,14-15H,12-13H2,1-6H3,(H2,32,36)/t14-,15+
InChIKeyQKTKOHBZPUTMBS-GASCZTMLSA-N
MW561.03 g/mol
LogP5.78
Rot. Bonds4

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

tert-butyl (2R,6S)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 122601890) has the molecular formula C28H31ClF2N4O4 and a molecular weight of 561.03 g/mol. Its IUPAC name is tert-butyl (2R,6S)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID122601890
Molecular FormulaC28H31ClF2N4O4
Molecular Weight561.03 g/mol
Exact Mass560.20
IUPAC Nametert-butyl (2R,6S)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)c(C(N)=O)cnc2c1F
InChIInChI=1S/C28H31ClF2N4O4/c1-14-12-34(13-15(2)35(14)27(37)39-28(3,4)5)25-16-10-18(29)21(22-19(30)8-7-9-20(22)38-6)23(31)24(16)33-11-17(25)26(32)36/h7-11,14-15H,12-13H2,1-6H3,(H2,32,36)/t14-,15+
InChIKeyQKTKOHBZPUTMBS-GASCZTMLSA-N
XLogP5.78
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.03
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 122601890) is tert-butyl (2R,6S)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate is COc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)c(C(N)=O)cnc2c1F.
What is the InChIKey of tert-butyl (2R,6S)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is QKTKOHBZPUTMBS-GASCZTMLSA-N. The full InChI is InChI=1S/C28H31ClF2N4O4/c1-14-12-34(13-15(2)35(14)27(37)39-28(3,4)5)25-16-10-18(29)21(22-19(30)8-7-9-20(22)38-6)23(31)24(16)33-11-17(25)26(32)36/h7-11,14-15H,12-13H2,1-6H3,(H2,32,36)/t14-,15+.
What are the key properties of tert-butyl (2R,6S)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,6S)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 561.03 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 122601890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).