5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide

C33H23F2N5O4 — CID 89435032

IUPAC5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3CCCC3=O)c(-c3ncc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12
InChIInChI=1S/C33H23F2N5O4/c1-36-33(42)29-21-12-20(24(39-11-3-6-28(39)41)14-26(21)44-31(29)17-7-9-18(34)10-8-17)32-37-15-27-30(38-32)25-13-19-22(35)4-2-5-23(19)40(25)16-43-27/h2,4-5,7-10,12-15H,3,6,11,16H2,1H3,(H,36,42)
InChIKeyXJLQNTBVUNSFSF-UHFFFAOYSA-N
MW591.57 g/mol
LogP6.29
Rot. Bonds4

About 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide

5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide (PubChem CID 89435032) has the molecular formula C33H23F2N5O4 and a molecular weight of 591.57 g/mol. Its IUPAC name is 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide
PubChem CID89435032
Molecular FormulaC33H23F2N5O4
Molecular Weight591.57 g/mol
Exact Mass591.17
IUPAC Name5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3CCCC3=O)c(-c3ncc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12
InChIInChI=1S/C33H23F2N5O4/c1-36-33(42)29-21-12-20(24(39-11-3-6-28(39)41)14-26(21)44-31(29)17-7-9-18(34)10-8-17)32-37-15-27-30(38-32)25-13-19-22(35)4-2-5-23(19)40(25)16-43-27/h2,4-5,7-10,12-15H,3,6,11,16H2,1H3,(H,36,42)
InChIKeyXJLQNTBVUNSFSF-UHFFFAOYSA-N
XLogP6.29
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.57
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-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-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide (CID 89435032) is 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3CCCC3=O)c(-c3ncc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12.
What is the InChIKey of 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide?
The InChIKey is XJLQNTBVUNSFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F2N5O4/c1-36-33(42)29-21-12-20(24(39-11-3-6-28(39)41)14-26(21)44-31(29)17-7-9-18(34)10-8-17)32-37-15-27-30(38-32)25-13-19-22(35)4-2-5-23(19)40(25)16-43-27/h2,4-5,7-10,12-15H,3,6,11,16H2,1H3,(H,36,42).
What are the key properties of 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide?
5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide has a molecular weight of 591.57 g/mol, XLogP of 6.29, 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-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89435032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).