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-[6-(4-fluorophenoxy)-3-pyridinyl]-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide;methanol

C37H29F2N5O5S — CID 144679884

About 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-[6-(4-fluorophenoxy)-3-pyridinyl]-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide;methanol

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-[6-(4-fluorophenoxy)-3-pyridinyl]-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide;methanol (PubChem CID 144679884) has the molecular formula C37H29F2N5O5S and a molecular weight of 693.73 g/mol. Its IUPAC name is 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-[6-(4-fluorophenoxy)-3-pyridinyl]-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide;methanol.

Molecular Properties

• Compound Name: 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-[6-(4-fluorophenoxy)-3-pyridinyl]-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide;methanol
• PubChem CID: 144679884
• Molecular Formula: C37H29F2N5O5S
• Molecular Weight: 693.73 g/mol
• Exact Mass: 693.19
• IUPAC Name: 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-[6-(4-fluorophenoxy)-3-pyridinyl]-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide;methanol
• SMILES: CNC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)nc2)oc2cc(N(C)S)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12.CO
• InChI: InChI=1S/C36H25F2N5O4S.CH4O/c1-39-36(44)33-24-14-23(26-11-12-30-34(41-26)29-15-22-25(38)4-3-5-27(22)43(29)18-45-30)28(42(2)48)16-31(24)47-35(33)19-6-13-32(40-17-19)46-21-9-7-20(37)8-10-21;1-2/h3-17,48H,18H2,1-2H3,(H,39,44);2H,1H3
• InChIKey: ACMBJPSZYBEXDZ-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 114.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.73
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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-[6-(4-fluorophenoxy)-3-pyridinyl]-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide;methanol?

The IUPAC name of 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-[6-(4-fluorophenoxy)-3-pyridinyl]-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide;methanol (CID 144679884) is 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-[6-(4-fluorophenoxy)-3-pyridinyl]-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide;methanol.

What is the SMILES notation for 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-[6-(4-fluorophenoxy)-3-pyridinyl]-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide;methanol?

The canonical SMILES for 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-[6-(4-fluorophenoxy)-3-pyridinyl]-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide;methanol is CNC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)nc2)oc2cc(N(C)S)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12.CO.

What is the InChIKey of 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-[6-(4-fluorophenoxy)-3-pyridinyl]-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide;methanol?

The InChIKey is ACMBJPSZYBEXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F2N5O4S.CH4O/c1-39-36(44)33-24-14-23(26-11-12-30-34(41-26)29-15-22-25(38)4-3-5-27(22)43(29)18-45-30)28(42(2)48)16-31(24)47-35(33)19-6-13-32(40-17-19)46-21-9-7-20(37)8-10-21;1-2/h3-17,48H,18H2,1-2H3,(H,39,44);2H,1H3.

What are the key properties of 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-[6-(4-fluorophenoxy)-3-pyridinyl]-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide;methanol?

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-[6-(4-fluorophenoxy)-3-pyridinyl]-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide;methanol has a molecular weight of 693.73 g/mol, XLogP of 7.85, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[6-(4-fluorophenoxy)-3-pyridinyl]-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide;methanol is sourced from PubChem (CID 144679884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).