(4-chloro-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-9-yl)methanol;2-cyclopropyl-5-[15-fluoro-9-(hydroxymethyl)-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-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide

C₆₆H₆₆BClF₂N₈O₁₄S₂ — CID 161494454

About (4-chloro-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-9-yl)methanol;2-cyclopropyl-5-[15-fluoro-9-(hydroxymethyl)-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-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide

(4-chloro-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-9-yl)methanol;2-cyclopropyl-5-[15-fluoro-9-(hydroxymethyl)-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-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide (PubChem CID 161494454) has the molecular formula C₆₆H₆₆BClF₂N₈O₁₄S₂ and a molecular weight of 1343.69 g/mol. Its IUPAC name is (4-chloro-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-9-yl)methanol;2-cyclopropyl-5-[15-fluoro-9-(hydroxymethyl)-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-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: (4-chloro-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-9-yl)methanol;2-cyclopropyl-5-[15-fluoro-9-(hydroxymethyl)-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-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide
• PubChem CID: 161494454
• Molecular Formula: C₆₆H₆₆BClF₂N₈O₁₄S₂
• Molecular Weight: 1343.69 g/mol
• Exact Mass: 1342.39
• IUPAC Name: (4-chloro-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-9-yl)methanol;2-cyclopropyl-5-[15-fluoro-9-(hydroxymethyl)-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-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(C2CC2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C(CO)O4)cc12.CNC(=O)c1c(C2CC2)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12.OCC1Oc2ccc(Cl)nc2-c2cc3c(F)cccc3n21
• InChI: InChI=1S/C30H27FN4O6S.C21H29BN2O6S.C15H10ClFN2O2/c1-32-30(37)27-18-11-17(22(34(2)42(3,38)39)13-25(18)41-29(27)15-7-8-15)20-9-10-24-28(33-20)23-12-16-19(31)5-4-6-21(16)35(23)26(14-36)40-24;1-20(2)21(3,4)30-22(29-20)14-10-13-16(11-15(14)24(6)31(7,26)27)28-18(12-8-9-12)17(13)19(25)23-5;16-13-5-4-12-15(18-13)11-6-8-9(17)2-1-3-10(8)19(11)14(7-20)21-12/h4-6,9-13,15,26,36H,7-8,14H2,1-3H3,(H,32,37);10-12H,8-9H2,1-7H3,(H,23,25);1-6,14,20H,7H2
• InChIKey: WGAAVJSILNOQLS-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 272.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.69
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chloro-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-9-yl)methanol;2-cyclopropyl-5-[15-fluoro-9-(hydroxymethyl)-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-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?

The IUPAC name of (4-chloro-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-9-yl)methanol;2-cyclopropyl-5-[15-fluoro-9-(hydroxymethyl)-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-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide (CID 161494454) is (4-chloro-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-9-yl)methanol;2-cyclopropyl-5-[15-fluoro-9-(hydroxymethyl)-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-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for (4-chloro-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-9-yl)methanol;2-cyclopropyl-5-[15-fluoro-9-(hydroxymethyl)-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-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?

The canonical SMILES for (4-chloro-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-9-yl)methanol;2-cyclopropyl-5-[15-fluoro-9-(hydroxymethyl)-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-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(C2CC2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C(CO)O4)cc12.CNC(=O)c1c(C2CC2)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12.OCC1Oc2ccc(Cl)nc2-c2cc3c(F)cccc3n21.

What is the InChIKey of (4-chloro-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-9-yl)methanol;2-cyclopropyl-5-[15-fluoro-9-(hydroxymethyl)-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-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?

The InChIKey is WGAAVJSILNOQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O6S.C21H29BN2O6S.C15H10ClFN2O2/c1-32-30(37)27-18-11-17(22(34(2)42(3,38)39)13-25(18)41-29(27)15-7-8-15)20-9-10-24-28(33-20)23-12-16-19(31)5-4-6-21(16)35(23)26(14-36)40-24;1-20(2)21(3,4)30-22(29-20)14-10-13-16(11-15(14)24(6)31(7,26)27)28-18(12-8-9-12)17(13)19(25)23-5;16-13-5-4-12-15(18-13)11-6-8-9(17)2-1-3-10(8)19(11)14(7-20)21-12/h4-6,9-13,15,26,36H,7-8,14H2,1-3H3,(H,32,37);10-12H,8-9H2,1-7H3,(H,23,25);1-6,14,20H,7H2.

What are the key properties of (4-chloro-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-9-yl)methanol;2-cyclopropyl-5-[15-fluoro-9-(hydroxymethyl)-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-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?

(4-chloro-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-9-yl)methanol;2-cyclopropyl-5-[15-fluoro-9-(hydroxymethyl)-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-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide has a molecular weight of 1343.69 g/mol, XLogP of 10.52, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-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-9-yl)methanol;2-cyclopropyl-5-[15-fluoro-9-(hydroxymethyl)-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-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 161494454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161494454 — identifiers, structure, computed properties (public domain)

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