5-[6-fluoro-16-(hydroxymethyl)-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C33H26F2N4O5S — CID 76955705

IUPAC5-[6-fluoro-16-(hydroxymethyl)-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-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(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C4CO)cc12
InChIInChI=1S/C33H26F2N4O5S/c1-36-33(41)30-22-13-21(26(38(2)45(3,42)43)15-29(22)44-32(30)17-7-9-18(34)10-8-17)24-12-11-19-28(16-40)39-25-6-4-5-23(35)20(25)14-27(39)31(19)37-24/h4-15,28,40H,16H2,1-3H3,(H,36,41)
InChIKeyZVTSTMMOWMDFAK-UHFFFAOYSA-N
MW628.66 g/mol
LogP5.71
Rot. Bonds6

About 5-[6-fluoro-16-(hydroxymethyl)-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[6-fluoro-16-(hydroxymethyl)-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 76955705) has the molecular formula C33H26F2N4O5S and a molecular weight of 628.66 g/mol. Its IUPAC name is 5-[6-fluoro-16-(hydroxymethyl)-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[6-fluoro-16-(hydroxymethyl)-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID76955705
Molecular FormulaC33H26F2N4O5S
Molecular Weight628.66 g/mol
Exact Mass628.16
IUPAC Name5-[6-fluoro-16-(hydroxymethyl)-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-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(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C4CO)cc12
InChIInChI=1S/C33H26F2N4O5S/c1-36-33(41)30-22-13-21(26(38(2)45(3,42)43)15-29(22)44-32(30)17-7-9-18(34)10-8-17)24-12-11-19-28(16-40)39-25-6-4-5-23(35)20(25)14-27(39)31(19)37-24/h4-15,28,40H,16H2,1-3H3,(H,36,41)
InChIKeyZVTSTMMOWMDFAK-UHFFFAOYSA-N
XLogP5.71
TPSA117.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.66
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[6-fluoro-16-(hydroxymethyl)-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-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-[6-fluoro-16-(hydroxymethyl)-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[6-fluoro-16-(hydroxymethyl)-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 76955705) is 5-[6-fluoro-16-(hydroxymethyl)-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[6-fluoro-16-(hydroxymethyl)-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[6-fluoro-16-(hydroxymethyl)-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-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(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C4CO)cc12.
What is the InChIKey of 5-[6-fluoro-16-(hydroxymethyl)-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is ZVTSTMMOWMDFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N4O5S/c1-36-33(41)30-22-13-21(26(38(2)45(3,42)43)15-29(22)44-32(30)17-7-9-18(34)10-8-17)24-12-11-19-28(16-40)39-25-6-4-5-23(35)20(25)14-27(39)31(19)37-24/h4-15,28,40H,16H2,1-3H3,(H,36,41).
What are the key properties of 5-[6-fluoro-16-(hydroxymethyl)-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[6-fluoro-16-(hydroxymethyl)-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 628.66 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-fluoro-16-(hydroxymethyl)-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 76955705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).