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

C31H23F2N5O5S — CID 71509401

IUPAC5-(14-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-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(-c3ncc4c(n3)-c3cc5cc(F)ccc5n3CO4)cc12
InChIInChI=1S/C31H23F2N5O5S/c1-34-31(39)27-21-12-20(23(37(2)44(3,40)41)13-25(21)43-29(27)16-4-6-18(32)7-5-16)30-35-14-26-28(36-30)24-11-17-10-19(33)8-9-22(17)38(24)15-42-26/h4-14H,15H2,1-3H3,(H,34,39)
InChIKeyOCAJUWZWXPPISB-UHFFFAOYSA-N
MW615.62 g/mol
LogP5.56
Rot. Bonds5

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

5-(14-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71509401) has the molecular formula C31H23F2N5O5S and a molecular weight of 615.62 g/mol. Its IUPAC name is 5-(14-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(14-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71509401
Molecular FormulaC31H23F2N5O5S
Molecular Weight615.62 g/mol
Exact Mass615.14
IUPAC Name5-(14-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-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(-c3ncc4c(n3)-c3cc5cc(F)ccc5n3CO4)cc12
InChIInChI=1S/C31H23F2N5O5S/c1-34-31(39)27-21-12-20(23(37(2)44(3,40)41)13-25(21)43-29(27)16-4-6-18(32)7-5-16)30-35-14-26-28(36-30)24-11-17-10-19(33)8-9-22(17)38(24)15-42-26/h4-14H,15H2,1-3H3,(H,34,39)
InChIKeyOCAJUWZWXPPISB-UHFFFAOYSA-N
XLogP5.56
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.62
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-(14-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-(14-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71509401) is 5-(14-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(14-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-(14-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-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(-c3ncc4c(n3)-c3cc5cc(F)ccc5n3CO4)cc12.
What is the InChIKey of 5-(14-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is OCAJUWZWXPPISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N5O5S/c1-34-31(39)27-21-12-20(23(37(2)44(3,40)41)13-25(21)43-29(27)16-4-6-18(32)7-5-16)30-35-14-26-28(36-30)24-11-17-10-19(33)8-9-22(17)38(24)15-42-26/h4-14H,15H2,1-3H3,(H,34,39).
What are the key properties of 5-(14-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-(14-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 615.62 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(14-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71509401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).