4-[6-(dimethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-9-carboxamide

C33H26FN5O4 — CID 89435025

IUPAC4-[6-(dimethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-9-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3ccc4c(n3)-c3cc5ccccc5n3C(C(N)=O)O4)cc12
InChIInChI=1S/C33H26FN5O4/c1-36-32(41)28-21-15-20(24(38(2)3)16-27(21)42-30(28)17-8-10-19(34)11-9-17)22-12-13-26-29(37-22)25-14-18-6-4-5-7-23(18)39(25)33(43-26)31(35)40/h4-16,33H,1-3H3,(H2,35,40)(H,36,41)
InChIKeyUOEIUYVIANSVPH-UHFFFAOYSA-N
MW575.60 g/mol
LogP5.72
Rot. Bonds5

About 4-[6-(dimethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-9-carboxamide

4-[6-(dimethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-9-carboxamide (PubChem CID 89435025) has the molecular formula C33H26FN5O4 and a molecular weight of 575.60 g/mol. Its IUPAC name is 4-[6-(dimethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-9-carboxamide.

Molecular Properties

Compound Name4-[6-(dimethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-9-carboxamide
PubChem CID89435025
Molecular FormulaC33H26FN5O4
Molecular Weight575.60 g/mol
Exact Mass575.20
IUPAC Name4-[6-(dimethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-9-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3ccc4c(n3)-c3cc5ccccc5n3C(C(N)=O)O4)cc12
InChIInChI=1S/C33H26FN5O4/c1-36-32(41)28-21-15-20(24(38(2)3)16-27(21)42-30(28)17-8-10-19(34)11-9-17)22-12-13-26-29(37-22)25-14-18-6-4-5-7-23(18)39(25)33(43-26)31(35)40/h4-16,33H,1-3H3,(H2,35,40)(H,36,41)
InChIKeyUOEIUYVIANSVPH-UHFFFAOYSA-N
XLogP5.72
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[6-(dimethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-9-carboxamide with MolForge

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Related Compounds

5-[9-(aminomethyl)-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 86728269
5-[15-fluoro-9-(methanesulfonamidomethyl)-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 86728274
5-(14-fluoro-9-hydroxy-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123415142
5-[9-(2-butoxyethyl)-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89434921
N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-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 118886602
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
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 89435031
5-(16-fluoro-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
CID 144681439
5-[6-(azetidin-1-ylmethyl)-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;ethane
CID 144681481
5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
CID 89435083
5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 118595571
5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
CID 138645522

Frequently Asked Questions

What is the IUPAC name of 4-[6-(dimethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-9-carboxamide?
The IUPAC name of 4-[6-(dimethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-9-carboxamide (CID 89435025) is 4-[6-(dimethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-9-carboxamide.
What is the SMILES notation for 4-[6-(dimethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-9-carboxamide?
The canonical SMILES for 4-[6-(dimethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-9-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3ccc4c(n3)-c3cc5ccccc5n3C(C(N)=O)O4)cc12.
What is the InChIKey of 4-[6-(dimethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-9-carboxamide?
The InChIKey is UOEIUYVIANSVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN5O4/c1-36-32(41)28-21-15-20(24(38(2)3)16-27(21)42-30(28)17-8-10-19(34)11-9-17)22-12-13-26-29(37-22)25-14-18-6-4-5-7-23(18)39(25)33(43-26)31(35)40/h4-16,33H,1-3H3,(H2,35,40)(H,36,41).
What are the key properties of 4-[6-(dimethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-9-carboxamide?
4-[6-(dimethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-9-carboxamide has a molecular weight of 575.60 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(dimethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-9-carboxamide is sourced from PubChem (CID 89435025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).