6-(dimethylamino)-2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-(3-isoquinolin-3-ylphenyl)-N-methyl-1-benzofuran-3-carboxamide

C33H28FN3O2 — CID 123834928

IUPAC6-(dimethylamino)-2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-(3-isoquinolin-3-ylphenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C2=CC=C(F)CC2)oc2cc(N(C)C)c(-c3cccc(-c4cc5ccccc5cn4)c3)cc12
InChIInChI=1S/C33H28FN3O2/c1-35-33(38)31-27-17-26(29(37(2)3)18-30(27)39-32(31)20-11-13-25(34)14-12-20)22-9-6-10-23(15-22)28-16-21-7-4-5-8-24(21)19-36-28/h4-11,13,15-19H,12,14H2,1-3H3,(H,35,38)
InChIKeyGBOIPFFQXJQNLU-UHFFFAOYSA-N
MW517.60 g/mol
LogP7.77
Rot. Bonds5

About 6-(dimethylamino)-2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-(3-isoquinolin-3-ylphenyl)-N-methyl-1-benzofuran-3-carboxamide

6-(dimethylamino)-2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-(3-isoquinolin-3-ylphenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 123834928) has the molecular formula C33H28FN3O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 6-(dimethylamino)-2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-(3-isoquinolin-3-ylphenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-(dimethylamino)-2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-(3-isoquinolin-3-ylphenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID123834928
Molecular FormulaC33H28FN3O2
Molecular Weight517.60 g/mol
Exact Mass517.22
IUPAC Name6-(dimethylamino)-2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-(3-isoquinolin-3-ylphenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C2=CC=C(F)CC2)oc2cc(N(C)C)c(-c3cccc(-c4cc5ccccc5cn4)c3)cc12
InChIInChI=1S/C33H28FN3O2/c1-35-33(38)31-27-17-26(29(37(2)3)18-30(27)39-32(31)20-11-13-25(34)14-12-20)22-9-6-10-23(15-22)28-16-21-7-4-5-8-24(21)19-36-28/h4-11,13,15-19H,12,14H2,1-3H3,(H,35,38)
InChIKeyGBOIPFFQXJQNLU-UHFFFAOYSA-N
XLogP7.77
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide
CID 123327055
2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123938921
6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 144681614
5-[3-(9,10-dihydroimidazo[1,2-a]azocin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123307164
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide
CID 71295319
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(1-oxoisoquinolin-2-yl)phenyl]-1-benzofuran-3-carboxamide
CID 71141984
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
2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53465078
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 89434868
5-[5-hydroxy-4-(1H-indol-2-yl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 126486505
5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53465076
6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 145142070

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-(3-isoquinolin-3-ylphenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-(dimethylamino)-2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-(3-isoquinolin-3-ylphenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 123834928) is 6-(dimethylamino)-2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-(3-isoquinolin-3-ylphenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-(dimethylamino)-2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-(3-isoquinolin-3-ylphenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-(dimethylamino)-2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-(3-isoquinolin-3-ylphenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(C2=CC=C(F)CC2)oc2cc(N(C)C)c(-c3cccc(-c4cc5ccccc5cn4)c3)cc12.
What is the InChIKey of 6-(dimethylamino)-2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-(3-isoquinolin-3-ylphenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is GBOIPFFQXJQNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O2/c1-35-33(38)31-27-17-26(29(37(2)3)18-30(27)39-32(31)20-11-13-25(34)14-12-20)22-9-6-10-23(15-22)28-16-21-7-4-5-8-24(21)19-36-28/h4-11,13,15-19H,12,14H2,1-3H3,(H,35,38).
What are the key properties of 6-(dimethylamino)-2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-(3-isoquinolin-3-ylphenyl)-N-methyl-1-benzofuran-3-carboxamide?
6-(dimethylamino)-2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-(3-isoquinolin-3-ylphenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 517.60 g/mol, XLogP of 7.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-(3-isoquinolin-3-ylphenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123834928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).