1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine

C33H25F2N3O — CID 123954033

IUPAC1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine
SMILES[H]/N=C(\C)c1c(-c2ccc(F)cc2)oc2cc(C)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CCC4)cc12
InChIInChI=1S/C33H25F2N3O/c1-18-15-30-25(31(19(2)36)33(39-30)21-8-11-22(34)12-9-21)16-23(18)27-13-10-20-5-4-14-38-28-7-3-6-26(35)24(28)17-29(38)32(20)37-27/h3,6-13,15-17,36H,4-5,14H2,1-2H3/b36-19+
InChIKeyGEUFOMYYAIMTPR-ODNPBWNPSA-N
MW517.58 g/mol
LogP8.70
Rot. Bonds3

About 1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine

1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine (PubChem CID 123954033) has the molecular formula C33H25F2N3O and a molecular weight of 517.58 g/mol. Its IUPAC name is 1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine.

Molecular Properties

Compound Name1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine
PubChem CID123954033
Molecular FormulaC33H25F2N3O
Molecular Weight517.58 g/mol
Exact Mass517.20
IUPAC Name1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine
SMILES[H]/N=C(\C)c1c(-c2ccc(F)cc2)oc2cc(C)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CCC4)cc12
InChIInChI=1S/C33H25F2N3O/c1-18-15-30-25(31(19(2)36)33(39-30)21-8-11-22(34)12-9-21)16-23(18)27-13-10-20-5-4-14-38-28-7-3-6-26(35)24(28)17-29(38)32(20)37-27/h3,6-13,15-17,36H,4-5,14H2,1-2H3/b36-19+
InChIKeyGEUFOMYYAIMTPR-ODNPBWNPSA-N
XLogP8.70
TPSA54.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine with MolForge

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Related Compounds

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-(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
5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-(methylamino)-2-(4-methyl-1,2-oxazol-3-yl)-1-benzofuran-3-carboxamide
CID 144681504
5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(6-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide
CID 144681438
N-[3-(C,N-dimethylcarbonimidoyl)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 123139514
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)-N-methyl-6-(3-methyl-2-oxoimidazolidin-1-yl)-1-benzofuran-3-carboxamide
CID 89435024
[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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carbonyl]-methylcarbamic acid
CID 90302774
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)-N-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)-1-benzofuran-3-carboxamide
CID 89434957
6-(dimethylamino)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 144681451
6-(ethylsulfonylamino)-5-(11-fluoro-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 118573555
5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[(3,3,3-trifluoro-2-methanimidoylpropylidene)amino]-1-benzofuran-3-carboxamide
CID 123377862
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

Frequently Asked Questions

What is the IUPAC name of 1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine?
The IUPAC name of 1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine (CID 123954033) is 1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine.
What is the SMILES notation for 1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine?
The canonical SMILES for 1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine is [H]/N=C(\C)c1c(-c2ccc(F)cc2)oc2cc(C)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CCC4)cc12.
What is the InChIKey of 1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine?
The InChIKey is GEUFOMYYAIMTPR-ODNPBWNPSA-N. The full InChI is InChI=1S/C33H25F2N3O/c1-18-15-30-25(31(19(2)36)33(39-30)21-8-11-22(34)12-9-21)16-23(18)27-13-10-20-5-4-14-38-28-7-3-6-26(35)24(28)17-29(38)32(20)37-27/h3,6-13,15-17,36H,4-5,14H2,1-2H3/b36-19+.
What are the key properties of 1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine?
1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine has a molecular weight of 517.58 g/mol, XLogP of 8.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine is sourced from PubChem (CID 123954033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).