5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C38H32F2N6O5S — CID 78318402

IUPAC5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-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(-c3ccc4nc(CN5CC6CC5CO6)n5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C38H32F2N6O5S/c1-41-38(47)35-26-14-25(31(44(2)52(3,48)49)16-33(26)51-37(35)20-7-9-21(39)10-8-20)28-11-12-29-36(43-28)32-15-24-27(40)5-4-6-30(24)46(32)34(42-29)18-45-17-23-13-22(45)19-50-23/h4-12,14-16,22-23H,13,17-19H2,1-3H3,(H,41,47)
InChIKeyRFOUEMHCXXWNDE-UHFFFAOYSA-N
MW722.77 g/mol
LogP6.12
Rot. Bonds7

About 5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 78318402) has the molecular formula C38H32F2N6O5S and a molecular weight of 722.77 g/mol. Its IUPAC name is 5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID78318402
Molecular FormulaC38H32F2N6O5S
Molecular Weight722.77 g/mol
Exact Mass722.21
IUPAC Name5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-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(-c3ccc4nc(CN5CC6CC5CO6)n5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C38H32F2N6O5S/c1-41-38(47)35-26-14-25(31(44(2)52(3,48)49)16-33(26)51-37(35)20-7-9-21(39)10-8-20)28-11-12-29-36(43-28)32-15-24-27(40)5-4-6-30(24)46(32)34(42-29)18-45-17-23-13-22(45)19-50-23/h4-12,14-16,22-23H,13,17-19H2,1-3H3,(H,41,47)
InChIKeyRFOUEMHCXXWNDE-UHFFFAOYSA-N
XLogP6.12
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.77
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 78318402) is 5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-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(-c3ccc4nc(CN5CC6CC5CO6)n5c6cccc(F)c6cc5c4n3)cc12.
What is the InChIKey of 5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is RFOUEMHCXXWNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F2N6O5S/c1-41-38(47)35-26-14-25(31(44(2)52(3,48)49)16-33(26)51-37(35)20-7-9-21(39)10-8-20)28-11-12-29-36(43-28)32-15-24-27(40)5-4-6-30(24)46(32)34(42-29)18-45-17-23-13-22(45)19-50-23/h4-12,14-16,22-23H,13,17-19H2,1-3H3,(H,41,47).
What are the key properties of 5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 722.77 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 78318402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).