5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadecan-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H36F2N4O6S — CID 78105377

IUPAC5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadecan-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(C3CCC4OC(=O)N5C6CCCC(F)C6CC5C4N3)cc12
InChIInChI=1S/C32H36F2N4O6S/c1-35-31(39)28-20-13-19(24(37(2)45(3,41)42)15-27(20)43-30(28)16-7-9-17(33)10-8-16)22-11-12-26-29(36-22)25-14-18-21(34)5-4-6-23(18)38(25)32(40)44-26/h7-10,13,15,18,21-23,25-26,29,36H,4-6,11-12,14H2,1-3H3,(H,35,39)
InChIKeyXDSWGIIINYHCNQ-UHFFFAOYSA-N
MW642.73 g/mol
LogP4.89
Rot. Bonds5

About 5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadecan-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadecan-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 78105377) has the molecular formula C32H36F2N4O6S and a molecular weight of 642.73 g/mol. Its IUPAC name is 5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadecan-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadecan-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID78105377
Molecular FormulaC32H36F2N4O6S
Molecular Weight642.73 g/mol
Exact Mass642.23
IUPAC Name5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadecan-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(C3CCC4OC(=O)N5C6CCCC(F)C6CC5C4N3)cc12
InChIInChI=1S/C32H36F2N4O6S/c1-35-31(39)28-20-13-19(24(37(2)45(3,41)42)15-27(20)43-30(28)16-7-9-17(33)10-8-16)22-11-12-26-29(36-22)25-14-18-21(34)5-4-6-23(18)38(25)32(40)44-26/h7-10,13,15,18,21-23,25-26,29,36H,4-6,11-12,14H2,1-3H3,(H,35,39)
InChIKeyXDSWGIIINYHCNQ-UHFFFAOYSA-N
XLogP4.89
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.73
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadecan-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

5-[(2R)-6-(4-fluorobenzoyl)piperidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055070
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-6-yl)-1-benzofuran-3-carboxamide
CID 129012261
2-(4-fluorophenyl)-N,5-dimethyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89435876
2-(4-fluorophenyl)-5-[(1S)-3-[2-(4-fluorophenyl)acetyl]cyclohexyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121360237
2-(4-fluorophenyl)-5-[(1R)-3-[2-(4-fluorophenyl)acetyl]cyclohexyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121360236
2-(4-fluorophenyl)-5-[(2S)-6-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055565
2-(4-fluorophenyl)-5-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121356422
2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123336805
5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 121356515
2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87056136
5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055973
2-(4-fluorophenyl)-5-[(3R)-1-(indolizine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121348609

Frequently Asked Questions

What is the IUPAC name of 5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadecan-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadecan-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 78105377) is 5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadecan-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadecan-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadecan-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(C3CCC4OC(=O)N5C6CCCC(F)C6CC5C4N3)cc12.
What is the InChIKey of 5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadecan-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is XDSWGIIINYHCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N4O6S/c1-35-31(39)28-20-13-19(24(37(2)45(3,41)42)15-27(20)43-30(28)16-7-9-17(33)10-8-16)22-11-12-26-29(36-22)25-14-18-21(34)5-4-6-23(18)38(25)32(40)44-26/h7-10,13,15,18,21-23,25-26,29,36H,4-6,11-12,14H2,1-3H3,(H,35,39).
What are the key properties of 5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadecan-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadecan-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 642.73 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadecan-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 78105377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).