5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C34H30FN5O5S — CID 118595571

IUPAC5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
SMILESCC1=CC=C(C=C1)C2=C(C3=CC(=C(C=C3O2)N(C)S(=O)(=O)C)C4=NC5=C(C=C4)NC(N6C5=CC7=C6C=CC=C7F)CO)C(=O)NC
InChIInChI=1S/C34H30FN5O5S/c1-18-8-10-19(11-9-18)33-31(34(42)36-2)22-14-21(27(16-29(22)45-33)39(3)46(4,43)44)24-12-13-25-32(38-24)28-15-20-23(35)6-5-7-26(20)40(28)30(17-41)37-25/h5-16,30,37,41H,17H2,1-4H3,(H,36,42)
InChIKeyOQVGSYSOXZOKHV-UHFFFAOYSA-N
MW639.70 g/mol
LogP4.40
Rot. Bonds6

About 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 118595571) has the molecular formula C34H30FN5O5S and a molecular weight of 639.70 g/mol. Its IUPAC name is 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
PubChem CID118595571
Molecular FormulaC34H30FN5O5S
Molecular Weight639.70 g/mol
Exact Mass639.20
IUPAC Name5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
SMILESCC1=CC=C(C=C1)C2=C(C3=CC(=C(C=C3O2)N(C)S(=O)(=O)C)C4=NC5=C(C=C4)NC(N6C5=CC7=C6C=CC=C7F)CO)C(=O)NC
InChIInChI=1S/C34H30FN5O5S/c1-18-8-10-19(11-9-18)33-31(34(42)36-2)22-14-21(27(16-29(22)45-33)39(3)46(4,43)44)24-12-13-25-32(38-24)28-15-20-23(35)6-5-7-26(20)40(28)30(17-41)37-25/h5-16,30,37,41H,17H2,1-4H3,(H,36,42)
InChIKeyOQVGSYSOXZOKHV-UHFFFAOYSA-N
XLogP4.40
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity1210

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.70
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 118595571) is 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is CC1=CC=C(C=C1)C2=C(C3=CC(=C(C=C3O2)N(C)S(=O)(=O)C)C4=NC5=C(C=C4)NC(N6C5=CC7=C6C=CC=C7F)CO)C(=O)NC.
What is the InChIKey of 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The InChIKey is OQVGSYSOXZOKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN5O5S/c1-18-8-10-19(11-9-18)33-31(34(42)36-2)22-14-21(27(16-29(22)45-33)39(3)46(4,43)44)24-12-13-25-32(38-24)28-15-20-23(35)6-5-7-26(20)40(28)30(17-41)37-25/h5-16,30,37,41H,17H2,1-4H3,(H,36,42).
What are the key properties of 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 639.70 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118595571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).