5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C33H27F2N5O5S — CID 71543442

IUPAC5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-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)-c3cc5c(F)cccc5n3CCCO4)cc12
InChIInChI=1S/C33H27F2N5O5S/c1-36-33(41)29-22-14-21(25(39(2)46(3,42)43)16-27(22)45-31(29)18-8-10-19(34)11-9-18)32-37-17-28-30(38-32)26-15-20-23(35)6-4-7-24(20)40(26)12-5-13-44-28/h4,6-11,14-17H,5,12-13H2,1-3H3,(H,36,41)
InChIKeyOYLPAVVPICDAJF-UHFFFAOYSA-N
MW643.67 g/mol
LogP5.99
Rot. Bonds5

About 5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71543442) has the molecular formula C33H27F2N5O5S and a molecular weight of 643.67 g/mol. Its IUPAC name is 5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71543442
Molecular FormulaC33H27F2N5O5S
Molecular Weight643.67 g/mol
Exact Mass643.17
IUPAC Name5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-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)-c3cc5c(F)cccc5n3CCCO4)cc12
InChIInChI=1S/C33H27F2N5O5S/c1-36-33(41)29-22-14-21(25(39(2)46(3,42)43)16-27(22)45-31(29)18-8-10-19(34)11-9-18)32-37-17-28-30(38-32)26-15-20-23(35)6-4-7-24(20)40(26)12-5-13-44-28/h4,6-11,14-17H,5,12-13H2,1-3H3,(H,36,41)
InChIKeyOYLPAVVPICDAJF-UHFFFAOYSA-N
XLogP5.99
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-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-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71543442) is 5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-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)-c3cc5c(F)cccc5n3CCCO4)cc12.
What is the InChIKey of 5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is OYLPAVVPICDAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N5O5S/c1-36-33(41)29-22-14-21(25(39(2)46(3,42)43)16-27(22)45-31(29)18-8-10-19(34)11-9-18)32-37-17-28-30(38-32)26-15-20-23(35)6-4-7-24(20)40(26)12-5-13-44-28/h4,6-11,14-17H,5,12-13H2,1-3H3,(H,36,41).
What are the key properties of 5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 643.67 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71543442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).