methyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate

C28H34FN3O6S — CID 86713243

IUPACmethyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate
SMILESCCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)N(C(C)=O)C[C@@H]1OCC[C@H]21
InChIInChI=1S/C28H34FN3O6S/c1-5-31(6-2)14-7-8-19-16-20(29)9-12-25(19)39(35,36)30-23-11-10-22-21-13-15-38-24(21)17-32(18(3)33)27(22)26(23)28(34)37-4/h7-12,16,21,24,30H,5-6,13-15,17H2,1-4H3/b8-7-/t21-,24+/m1/s1
InChIKeyOMLLVHRTQPAKCG-AMFOIEFKSA-N
MW559.66 g/mol
LogP4.01
Rot. Bonds9

About methyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate

methyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate (PubChem CID 86713243) has the molecular formula C28H34FN3O6S and a molecular weight of 559.66 g/mol. Its IUPAC name is methyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate
PubChem CID86713243
Molecular FormulaC28H34FN3O6S
Molecular Weight559.66 g/mol
Exact Mass559.22
IUPAC Namemethyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate
SMILESCCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)N(C(C)=O)C[C@@H]1OCC[C@H]21
InChIInChI=1S/C28H34FN3O6S/c1-5-31(6-2)14-7-8-19-16-20(29)9-12-25(19)39(35,36)30-23-11-10-22-21-13-15-38-24(21)17-32(18(3)33)27(22)26(23)28(34)37-4/h7-12,16,21,24,30H,5-6,13-15,17H2,1-4H3/b8-7-/t21-,24+/m1/s1
InChIKeyOMLLVHRTQPAKCG-AMFOIEFKSA-N
XLogP4.01
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.66
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate with MolForge

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Related Compounds

methyl (3aS,9bS)-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate
CID 89182889
methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate
CID 86713296
methyl 7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-4-fluoro-4H-furo[2,3-c]chromene-6-carboxylate
CID 66692972
(1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470743
6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
CID 23647784
methyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 66693503
methyl 5-[[2-[(Z)-3-(azetidin-1-yl)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate;molecular hydrogen
CID 144621985
7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-4-oxo-5H-furo[2,3-c]quinoline-6-carboxylic acid
CID 56656346
7-[[2-[(Z)-4-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-3,4-dimethyl-3,4-dihydro-2H-chromene-8-carboxylic acid
CID 89182943
methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 90131035
[6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl] hydrogen carbonate
CID 118289782
N-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide
CID 126763751

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate?
The IUPAC name of methyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate (CID 86713243) is methyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate.
What is the SMILES notation for methyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate?
The canonical SMILES for methyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate is CCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)N(C(C)=O)C[C@@H]1OCC[C@H]21.
What is the InChIKey of methyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate?
The InChIKey is OMLLVHRTQPAKCG-AMFOIEFKSA-N. The full InChI is InChI=1S/C28H34FN3O6S/c1-5-31(6-2)14-7-8-19-16-20(29)9-12-25(19)39(35,36)30-23-11-10-22-21-13-15-38-24(21)17-32(18(3)33)27(22)26(23)28(34)37-4/h7-12,16,21,24,30H,5-6,13-15,17H2,1-4H3/b8-7-/t21-,24+/m1/s1.
What are the key properties of methyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate?
methyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate has a molecular weight of 559.66 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate is sourced from PubChem (CID 86713243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).