6-amino-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-1-benzofuran-3-carboxamide;6-(2-chloroethylcarbamoylamino)-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-1-benzofuran-3-carboxamide;1-chloro-2-isocyanatoethane

C66H48Cl2F4N10O8 — CID 159011096

About 6-amino-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-1-benzofuran-3-carboxamide;6-(2-chloroethylcarbamoylamino)-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-1-benzofuran-3-carboxamide;1-chloro-2-isocyanatoethane

6-amino-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-1-benzofuran-3-carboxamide;6-(2-chloroethylcarbamoylamino)-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-1-benzofuran-3-carboxamide;1-chloro-2-isocyanatoethane (PubChem CID 159011096) has the molecular formula C66H48Cl2F4N10O8 and a molecular weight of 1256.07 g/mol. Its IUPAC name is 6-amino-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-1-benzofuran-3-carboxamide;6-(2-chloroethylcarbamoylamino)-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-1-benzofuran-3-carboxamide;1-chloro-2-isocyanatoethane.

Molecular Properties

• Compound Name: 6-amino-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-1-benzofuran-3-carboxamide;6-(2-chloroethylcarbamoylamino)-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-1-benzofuran-3-carboxamide;1-chloro-2-isocyanatoethane
• PubChem CID: 159011096
• Molecular Formula: C66H48Cl2F4N10O8
• Molecular Weight: 1256.07 g/mol
• Exact Mass: 1254.30
• IUPAC Name: 6-amino-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-1-benzofuran-3-carboxamide;6-(2-chloroethylcarbamoylamino)-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-1-benzofuran-3-carboxamide;1-chloro-2-isocyanatoethane
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NC(=O)NCCCl)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12.O=C=NCCCl
• InChI: InChI=1S/C33H24ClF2N5O4.C30H20F2N4O3.C3H4ClNO/c1-37-32(42)29-21-13-20(23-9-10-27-30(39-23)26-14-19-22(36)3-2-4-25(19)41(26)16-44-27)24(40-33(43)38-12-11-34)15-28(21)45-31(29)17-5-7-18(35)8-6-17;1-34-30(37)27-19-11-18(21(33)13-26(19)39-29(27)15-5-7-16(31)8-6-15)22-9-10-25-28(35-22)24-12-17-20(32)3-2-4-23(17)36(24)14-38-25;4-1-2-5-3-6/h2-10,13-15H,11-12,16H2,1H3,(H,37,42)(H2,38,40,43);2-13H,14,33H2,1H3,(H,34,37);1-2H2
• InChIKey: JSMNWARKBLQSHO-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 235.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.07
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-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-1-benzofuran-3-carboxamide;6-(2-chloroethylcarbamoylamino)-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-1-benzofuran-3-carboxamide;1-chloro-2-isocyanatoethane?

The IUPAC name of 6-amino-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-1-benzofuran-3-carboxamide;6-(2-chloroethylcarbamoylamino)-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-1-benzofuran-3-carboxamide;1-chloro-2-isocyanatoethane (CID 159011096) is 6-amino-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-1-benzofuran-3-carboxamide;6-(2-chloroethylcarbamoylamino)-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-1-benzofuran-3-carboxamide;1-chloro-2-isocyanatoethane.

What is the SMILES notation for 6-amino-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-1-benzofuran-3-carboxamide;6-(2-chloroethylcarbamoylamino)-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-1-benzofuran-3-carboxamide;1-chloro-2-isocyanatoethane?

The canonical SMILES for 6-amino-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-1-benzofuran-3-carboxamide;6-(2-chloroethylcarbamoylamino)-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-1-benzofuran-3-carboxamide;1-chloro-2-isocyanatoethane is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NC(=O)NCCCl)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12.O=C=NCCCl.

What is the InChIKey of 6-amino-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-1-benzofuran-3-carboxamide;6-(2-chloroethylcarbamoylamino)-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-1-benzofuran-3-carboxamide;1-chloro-2-isocyanatoethane?

The InChIKey is JSMNWARKBLQSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClF2N5O4.C30H20F2N4O3.C3H4ClNO/c1-37-32(42)29-21-13-20(23-9-10-27-30(39-23)26-14-19-22(36)3-2-4-25(19)41(26)16-44-27)24(40-33(43)38-12-11-34)15-28(21)45-31(29)17-5-7-18(35)8-6-17;1-34-30(37)27-19-11-18(21(33)13-26(19)39-29(27)15-5-7-16(31)8-6-15)22-9-10-25-28(35-22)24-12-17-20(32)3-2-4-23(17)36(24)14-38-25;4-1-2-5-3-6/h2-10,13-15H,11-12,16H2,1H3,(H,37,42)(H2,38,40,43);2-13H,14,33H2,1H3,(H,34,37);1-2H2.

What are the key properties of 6-amino-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-1-benzofuran-3-carboxamide;6-(2-chloroethylcarbamoylamino)-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-1-benzofuran-3-carboxamide;1-chloro-2-isocyanatoethane?

6-amino-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-1-benzofuran-3-carboxamide;6-(2-chloroethylcarbamoylamino)-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-1-benzofuran-3-carboxamide;1-chloro-2-isocyanatoethane has a molecular weight of 1256.07 g/mol, XLogP of 14.05, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-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-1-benzofuran-3-carboxamide;6-(2-chloroethylcarbamoylamino)-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-1-benzofuran-3-carboxamide;1-chloro-2-isocyanatoethane is sourced from PubChem (CID 159011096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).