2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide

C30H23FN6O5S — CID 89434864

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3nc5cccnc5n3CO4)cc12
InChIInChI=1S/C30H23FN6O5S/c1-32-30(38)25-19-13-18(20-10-11-23-26(34-20)29-35-21-5-4-12-33-28(21)37(29)15-41-23)22(36(2)43(3,39)40)14-24(19)42-27(25)16-6-8-17(31)9-7-16/h4-14H,15H2,1-3H3,(H,32,38)
InChIKeyKUGWCARULLJCOK-UHFFFAOYSA-N
MW598.62 g/mol
LogP4.82
Rot. Bonds5

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide (PubChem CID 89434864) has the molecular formula C30H23FN6O5S and a molecular weight of 598.62 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
PubChem CID89434864
Molecular FormulaC30H23FN6O5S
Molecular Weight598.62 g/mol
Exact Mass598.14
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3nc5cccnc5n3CO4)cc12
InChIInChI=1S/C30H23FN6O5S/c1-32-30(38)25-19-13-18(20-10-11-23-26(34-20)29-35-21-5-4-12-33-28(21)37(29)15-41-23)22(36(2)43(3,39)40)14-24(19)42-27(25)16-6-8-17(31)9-7-16/h4-14H,15H2,1-3H3,(H,32,38)
InChIKeyKUGWCARULLJCOK-UHFFFAOYSA-N
XLogP4.82
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.62
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide (CID 89434864) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3nc5cccnc5n3CO4)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The InChIKey is KUGWCARULLJCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN6O5S/c1-32-30(38)25-19-13-18(20-10-11-23-26(34-20)29-35-21-5-4-12-33-28(21)37(29)15-41-23)22(36(2)43(3,39)40)14-24(19)42-27(25)16-6-8-17(31)9-7-16/h4-14H,15H2,1-3H3,(H,32,38).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide has a molecular weight of 598.62 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89434864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).