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-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide

C34H23F2N5O3 — CID 86728292

IUPAC5-(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-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-c3ccnn3C)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12
InChIInChI=1S/C34H23F2N5O3/c1-37-34(42)31-23-14-20(21(26-12-13-38-40(26)2)16-30(23)44-33(31)18-6-8-19(35)9-7-18)25-10-11-29-32(39-25)28-15-22-24(36)4-3-5-27(22)41(28)17-43-29/h3-16H,17H2,1-2H3,(H,37,42)
InChIKeyCSUXNWCZBQQIND-UHFFFAOYSA-N
MW587.59 g/mol
LogP7.17
Rot. Bonds4

About 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-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide

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-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide (PubChem CID 86728292) has the molecular formula C34H23F2N5O3 and a molecular weight of 587.59 g/mol. Its IUPAC name is 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-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(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-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide
PubChem CID86728292
Molecular FormulaC34H23F2N5O3
Molecular Weight587.59 g/mol
Exact Mass587.18
IUPAC Name5-(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-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-c3ccnn3C)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12
InChIInChI=1S/C34H23F2N5O3/c1-37-34(42)31-23-14-20(21(26-12-13-38-40(26)2)16-30(23)44-33(31)18-6-8-19(35)9-7-18)25-10-11-29-32(39-25)28-15-22-24(36)4-3-5-27(22)41(28)17-43-29/h3-16H,17H2,1-2H3,(H,37,42)
InChIKeyCSUXNWCZBQQIND-UHFFFAOYSA-N
XLogP7.17
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.59
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 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-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide (CID 86728292) is 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-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 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-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 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-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-c3ccnn3C)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12.
What is the InChIKey of 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-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide?
The InChIKey is CSUXNWCZBQQIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23F2N5O3/c1-37-34(42)31-23-14-20(21(26-12-13-38-40(26)2)16-30(23)44-33(31)18-6-8-19(35)9-7-18)25-10-11-29-32(39-25)28-15-22-24(36)4-3-5-27(22)41(28)17-43-29/h3-16H,17H2,1-2H3,(H,37,42).
What are the key properties of 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-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide?
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-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide has a molecular weight of 587.59 g/mol, XLogP of 7.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(2-methylpyrazol-3-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 86728292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).