5-(15-fluoro-5-oxido-8-oxa-10-aza-5-azoniatetracyclo[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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H24F2N4O6S — CID 71543544

IUPAC5-(15-fluoro-5-oxido-8-oxa-10-aza-5-azoniatetracyclo[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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(c[n+]3[O-])OCn3c-4cc4c(F)cccc43)cc12
InChIInChI=1S/C32H24F2N4O6S/c1-35-32(39)30-22-11-20(25(36(2)45(3,41)42)14-28(22)44-31(30)17-7-9-18(33)10-8-17)27-13-21-26-12-19-23(34)5-4-6-24(19)37(26)16-43-29(21)15-38(27)40/h4-15H,16H2,1-3H3,(H,35,39)
InChIKeyJDTBWKWMNXSEHM-UHFFFAOYSA-N
MW630.63 g/mol
LogP5.41
Rot. Bonds5

About 5-(15-fluoro-5-oxido-8-oxa-10-aza-5-azoniatetracyclo[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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-(15-fluoro-5-oxido-8-oxa-10-aza-5-azoniatetracyclo[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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71543544) has the molecular formula C32H24F2N4O6S and a molecular weight of 630.63 g/mol. Its IUPAC name is 5-(15-fluoro-5-oxido-8-oxa-10-aza-5-azoniatetracyclo[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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(15-fluoro-5-oxido-8-oxa-10-aza-5-azoniatetracyclo[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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71543544
Molecular FormulaC32H24F2N4O6S
Molecular Weight630.63 g/mol
Exact Mass630.14
IUPAC Name5-(15-fluoro-5-oxido-8-oxa-10-aza-5-azoniatetracyclo[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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(c[n+]3[O-])OCn3c-4cc4c(F)cccc43)cc12
InChIInChI=1S/C32H24F2N4O6S/c1-35-32(39)30-22-11-20(25(36(2)45(3,41)42)14-28(22)44-31(30)17-7-9-18(33)10-8-17)27-13-21-26-12-19-23(34)5-4-6-24(19)37(26)16-43-29(21)15-38(27)40/h4-15H,16H2,1-3H3,(H,35,39)
InChIKeyJDTBWKWMNXSEHM-UHFFFAOYSA-N
XLogP5.41
TPSA120.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(15-fluoro-5-oxido-8-oxa-10-aza-5-azoniatetracyclo[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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-(15-fluoro-5-oxido-8-oxa-10-aza-5-azoniatetracyclo[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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71543544) is 5-(15-fluoro-5-oxido-8-oxa-10-aza-5-azoniatetracyclo[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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(15-fluoro-5-oxido-8-oxa-10-aza-5-azoniatetracyclo[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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-(15-fluoro-5-oxido-8-oxa-10-aza-5-azoniatetracyclo[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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(c[n+]3[O-])OCn3c-4cc4c(F)cccc43)cc12.
What is the InChIKey of 5-(15-fluoro-5-oxido-8-oxa-10-aza-5-azoniatetracyclo[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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is JDTBWKWMNXSEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N4O6S/c1-35-32(39)30-22-11-20(25(36(2)45(3,41)42)14-28(22)44-31(30)17-7-9-18(33)10-8-17)27-13-21-26-12-19-23(34)5-4-6-24(19)37(26)16-43-29(21)15-38(27)40/h4-15H,16H2,1-3H3,(H,35,39).
What are the key properties of 5-(15-fluoro-5-oxido-8-oxa-10-aza-5-azoniatetracyclo[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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-(15-fluoro-5-oxido-8-oxa-10-aza-5-azoniatetracyclo[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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 630.63 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(15-fluoro-5-oxido-8-oxa-10-aza-5-azoniatetracyclo[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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71543544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).