5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C39H40FN5O5S — CID 90302723

IUPAC5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2c(c1)-c1cc3ccccc3n1CC(NCCN(C)C)CO2
InChIInChI=1S/C39H40FN5O5S/c1-5-51(47,48)43-32-21-36-31(37(39(46)41-2)38(50-36)24-10-13-27(40)14-11-24)20-29(32)25-12-15-35-30(18-25)34-19-26-8-6-7-9-33(26)45(34)22-28(23-49-35)42-16-17-44(3)4/h6-15,18-21,28,42-43H,5,16-17,22-23H2,1-4H3,(H,41,46)
InChIKeyQDBNMZFRQINAKB-UHFFFAOYSA-N
MW709.84 g/mol
LogP6.56
Rot. Bonds10

About 5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 90302723) has the molecular formula C39H40FN5O5S and a molecular weight of 709.84 g/mol. Its IUPAC name is 5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID90302723
Molecular FormulaC39H40FN5O5S
Molecular Weight709.84 g/mol
Exact Mass709.27
IUPAC Name5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2c(c1)-c1cc3ccccc3n1CC(NCCN(C)C)CO2
InChIInChI=1S/C39H40FN5O5S/c1-5-51(47,48)43-32-21-36-31(37(39(46)41-2)38(50-36)24-10-13-27(40)14-11-24)20-29(32)25-12-15-35-30(18-25)34-19-26-8-6-7-9-33(26)45(34)22-28(23-49-35)42-16-17-44(3)4/h6-15,18-21,28,42-43H,5,16-17,22-23H2,1-4H3,(H,41,46)
InChIKeyQDBNMZFRQINAKB-UHFFFAOYSA-N
XLogP6.56
TPSA117.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.84
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide
CID 90302799
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 90302716
5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71139866
5-(4-cyanophenyl)-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71140107
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)-4-methoxyphenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 90302624
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(3-phenyl-1H-indol-5-yl)-1-benzofuran-3-carboxamide
CID 118341018
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 121332842
5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71139576
tert-butyl 5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]indole-1-carboxylate
CID 118341047
5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71138953
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide
CID 118573594
6-(ethylsulfonylamino)-5-(6-fluoro-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-yl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 118573600

Frequently Asked Questions

What is the IUPAC name of 5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 90302723) is 5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2c(c1)-c1cc3ccccc3n1CC(NCCN(C)C)CO2.
What is the InChIKey of 5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is QDBNMZFRQINAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40FN5O5S/c1-5-51(47,48)43-32-21-36-31(37(39(46)41-2)38(50-36)24-10-13-27(40)14-11-24)20-29(32)25-12-15-35-30(18-25)34-19-26-8-6-7-9-33(26)45(34)22-28(23-49-35)42-16-17-44(3)4/h6-15,18-21,28,42-43H,5,16-17,22-23H2,1-4H3,(H,41,46).
What are the key properties of 5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 709.84 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90302723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).