N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide

C37H30FN7O5 — CID 58743980

IUPACN-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCN(c5ncccn5)CC4)cn4c3c2Oc2ccccc2-4)C1)c1cc2ccccc2o1
InChIInChI=1S/C37H30FN7O5/c38-26-19-24-31-34(32(26)44-13-10-23(20-44)41-35(47)30-18-22-6-1-3-8-28(22)49-30)50-29-9-4-2-7-27(29)45(31)21-25(33(24)46)36(48)42-14-16-43(17-15-42)37-39-11-5-12-40-37/h1-9,11-12,18-19,21,23H,10,13-17,20H2,(H,41,47)
InChIKeyYSCNDUBIPZQMHF-UHFFFAOYSA-N
MW671.69 g/mol
LogP4.74
Rot. Bonds5

About N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide

N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 58743980) has the molecular formula C37H30FN7O5 and a molecular weight of 671.69 g/mol. Its IUPAC name is N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide
PubChem CID58743980
Molecular FormulaC37H30FN7O5
Molecular Weight671.69 g/mol
Exact Mass671.23
IUPAC NameN-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCN(c5ncccn5)CC4)cn4c3c2Oc2ccccc2-4)C1)c1cc2ccccc2o1
InChIInChI=1S/C37H30FN7O5/c38-26-19-24-31-34(32(26)44-13-10-23(20-44)41-35(47)30-18-22-6-1-3-8-28(22)49-30)50-29-9-4-2-7-27(29)45(31)21-25(33(24)46)36(48)42-14-16-43(17-15-42)37-39-11-5-12-40-37/h1-9,11-12,18-19,21,23H,10,13-17,20H2,(H,41,47)
InChIKeyYSCNDUBIPZQMHF-UHFFFAOYSA-N
XLogP4.74
TPSA126.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.69
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide (CID 58743980) is N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide is O=C(NC1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCN(c5ncccn5)CC4)cn4c3c2Oc2ccccc2-4)C1)c1cc2ccccc2o1.
What is the InChIKey of N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is YSCNDUBIPZQMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30FN7O5/c38-26-19-24-31-34(32(26)44-13-10-23(20-44)41-35(47)30-18-22-6-1-3-8-28(22)49-30)50-29-9-4-2-7-27(29)45(31)21-25(33(24)46)36(48)42-14-16-43(17-15-42)37-39-11-5-12-40-37/h1-9,11-12,18-19,21,23H,10,13-17,20H2,(H,41,47).
What are the key properties of N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide?
N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 671.69 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 58743980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).