2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C38H28F2N4O5S — CID 71543479

IUPAC2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C(c3ccccc3)O4)cc12
InChIInChI=1S/C38H28F2N4O5S/c1-41-37(45)34-26-18-25(30(43(2)50(3,46)47)20-33(26)48-36(34)21-12-14-23(39)15-13-21)28-16-17-32-35(42-28)31-19-24-27(40)10-7-11-29(24)44(31)38(49-32)22-8-5-4-6-9-22/h4-20,38H,1-3H3,(H,41,45)
InChIKeyHINOIMHWSUPRAB-UHFFFAOYSA-N
MW690.73 g/mol
LogP7.76
Rot. Bonds6

About 2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71543479) has the molecular formula C38H28F2N4O5S and a molecular weight of 690.73 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71543479
Molecular FormulaC38H28F2N4O5S
Molecular Weight690.73 g/mol
Exact Mass690.17
IUPAC Name2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C(c3ccccc3)O4)cc12
InChIInChI=1S/C38H28F2N4O5S/c1-41-37(45)34-26-18-25(30(43(2)50(3,46)47)20-33(26)48-36(34)21-12-14-23(39)15-13-21)28-16-17-32-35(42-28)31-19-24-27(40)10-7-11-29(24)44(31)38(49-32)22-8-5-4-6-9-22/h4-20,38H,1-3H3,(H,41,45)
InChIKeyHINOIMHWSUPRAB-UHFFFAOYSA-N
XLogP7.76
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.73
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71543479) is 2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C(c3ccccc3)O4)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is HINOIMHWSUPRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28F2N4O5S/c1-41-37(45)34-26-18-25(30(43(2)50(3,46)47)20-33(26)48-36(34)21-12-14-23(39)15-13-21)28-16-17-32-35(42-28)31-19-24-27(40)10-7-11-29(24)44(31)38(49-32)22-8-5-4-6-9-22/h4-20,38H,1-3H3,(H,41,45).
What are the key properties of 2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 690.73 g/mol, XLogP of 7.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71543479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).