2-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide

C33H28FN5O4S — CID 138645580

IUPAC2-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C2=CCC(F)C=C2)oc2cc(N(C)S(C)=O)c(-c3ccc4ccn5c6ccc(OC)nc6cc5c4n3)cc12
InChIInChI=1S/C33H28FN5O4S/c1-35-33(40)30-22-15-21(26(38(2)44(4)41)17-28(22)43-32(30)19-5-8-20(34)9-6-19)23-10-7-18-13-14-39-25-11-12-29(42-3)36-24(25)16-27(39)31(18)37-23/h5-8,10-17,20H,9H2,1-4H3,(H,35,40)
InChIKeyAVOVQKSGXHDFQX-UHFFFAOYSA-N
MW609.68 g/mol
LogP6.23
Rot. Bonds6

About 2-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 138645580) has the molecular formula C33H28FN5O4S and a molecular weight of 609.68 g/mol. Its IUPAC name is 2-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
PubChem CID138645580
Molecular FormulaC33H28FN5O4S
Molecular Weight609.68 g/mol
Exact Mass609.18
IUPAC Name2-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C2=CCC(F)C=C2)oc2cc(N(C)S(C)=O)c(-c3ccc4ccn5c6ccc(OC)nc6cc5c4n3)cc12
InChIInChI=1S/C33H28FN5O4S/c1-35-33(40)30-22-15-21(26(38(2)44(4)41)17-28(22)43-32(30)19-5-8-20(34)9-6-19)23-10-7-18-13-14-39-25-11-12-29(42-3)36-24(25)16-27(39)31(18)37-23/h5-8,10-17,20H,9H2,1-4H3,(H,35,40)
InChIKeyAVOVQKSGXHDFQX-UHFFFAOYSA-N
XLogP6.23
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.68
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide (CID 138645580) is 2-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(C2=CCC(F)C=C2)oc2cc(N(C)S(C)=O)c(-c3ccc4ccn5c6ccc(OC)nc6cc5c4n3)cc12.
What is the InChIKey of 2-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is AVOVQKSGXHDFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O4S/c1-35-33(40)30-22-15-21(26(38(2)44(4)41)17-28(22)43-32(30)19-5-8-20(34)9-6-19)23-10-7-18-13-14-39-25-11-12-29(42-3)36-24(25)16-27(39)31(18)37-23/h5-8,10-17,20H,9H2,1-4H3,(H,35,40).
What are the key properties of 2-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 609.68 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 138645580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).