ethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

C30H31F7N2O6S — CID 122662338

IUPACethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(C2)[C@H]1NC(=O)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H31F7N2O6S/c1-2-45-27(41)25-17-3-4-18(13-17)26(25)38-24(40)15-21-9-5-16-14-19(28(42,29(32,33)34)30(35,36)37)6-12-23(16)39(21)46(43,44)22-10-7-20(31)8-11-22/h6-8,10-12,14,17-18,21,25-26,42H,2-5,9,13,15H2,1H3,(H,38,40)/t17?,18?,21-,25-,26+/m0/s1
InChIKeySQKXNPLIUBXKNY-HDXZOOEYSA-N
MW680.64 g/mol
LogP5.13
Rot. Bonds8

About ethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

ethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 122662338) has the molecular formula C30H31F7N2O6S and a molecular weight of 680.64 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID122662338
Molecular FormulaC30H31F7N2O6S
Molecular Weight680.64 g/mol
Exact Mass680.18
IUPAC Nameethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(C2)[C@H]1NC(=O)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H31F7N2O6S/c1-2-45-27(41)25-17-3-4-18(13-17)26(25)38-24(40)15-21-9-5-16-14-19(28(42,29(32,33)34)30(35,36)37)6-12-23(16)39(21)46(43,44)22-10-7-20(31)8-11-22/h6-8,10-12,14,17-18,21,25-26,42H,2-5,9,13,15H2,1H3,(H,38,40)/t17?,18?,21-,25-,26+/m0/s1
InChIKeySQKXNPLIUBXKNY-HDXZOOEYSA-N
XLogP5.13
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.64
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 122662338) is ethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(C2)[C@H]1NC(=O)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SQKXNPLIUBXKNY-HDXZOOEYSA-N. The full InChI is InChI=1S/C30H31F7N2O6S/c1-2-45-27(41)25-17-3-4-18(13-17)26(25)38-24(40)15-21-9-5-16-14-19(28(42,29(32,33)34)30(35,36)37)6-12-23(16)39(21)46(43,44)22-10-7-20(31)8-11-22/h6-8,10-12,14,17-18,21,25-26,42H,2-5,9,13,15H2,1H3,(H,38,40)/t17?,18?,21-,25-,26+/m0/s1.
What are the key properties of ethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 680.64 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 122662338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).