N-ethyl-15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene-9-carboxamide

C35H29F2N5O6S — CID 89435004

IUPACN-ethyl-15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene-9-carboxamide
SMILESCCNC(=O)C1Oc2ccc(-c3cc4c(C(=O)NC)c(-c5ccc(F)cc5)oc4cc3N(C)S(C)(=O)=O)nc2-c2cc3c(F)cccc3n21
InChIInChI=1S/C35H29F2N5O6S/c1-5-39-34(44)35-42-25-8-6-7-23(37)20(25)16-27(42)31-28(48-35)14-13-24(40-31)21-15-22-29(17-26(21)41(3)49(4,45)46)47-32(30(22)33(43)38-2)18-9-11-19(36)12-10-18/h6-17,35H,5H2,1-4H3,(H,38,43)(H,39,44)
InChIKeyWPCKWNXIEHRMBA-UHFFFAOYSA-N
MW685.71 g/mol
LogP5.84
Rot. Bonds7

About N-ethyl-15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene-9-carboxamide

N-ethyl-15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene-9-carboxamide (PubChem CID 89435004) has the molecular formula C35H29F2N5O6S and a molecular weight of 685.71 g/mol. Its IUPAC name is N-ethyl-15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene-9-carboxamide.

Molecular Properties

Compound NameN-ethyl-15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene-9-carboxamide
PubChem CID89435004
Molecular FormulaC35H29F2N5O6S
Molecular Weight685.71 g/mol
Exact Mass685.18
IUPAC NameN-ethyl-15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene-9-carboxamide
SMILESCCNC(=O)C1Oc2ccc(-c3cc4c(C(=O)NC)c(-c5ccc(F)cc5)oc4cc3N(C)S(C)(=O)=O)nc2-c2cc3c(F)cccc3n21
InChIInChI=1S/C35H29F2N5O6S/c1-5-39-34(44)35-42-25-8-6-7-23(37)20(25)16-27(42)31-28(48-35)14-13-24(40-31)21-15-22-29(17-26(21)41(3)49(4,45)46)47-32(30(22)33(43)38-2)18-9-11-19(36)12-10-18/h6-17,35H,5H2,1-4H3,(H,38,43)(H,39,44)
InChIKeyWPCKWNXIEHRMBA-UHFFFAOYSA-N
XLogP5.84
TPSA135.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.71
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-ethyl-15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene-9-carboxamide?
The IUPAC name of N-ethyl-15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene-9-carboxamide (CID 89435004) is N-ethyl-15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene-9-carboxamide.
What is the SMILES notation for N-ethyl-15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene-9-carboxamide?
The canonical SMILES for N-ethyl-15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene-9-carboxamide is CCNC(=O)C1Oc2ccc(-c3cc4c(C(=O)NC)c(-c5ccc(F)cc5)oc4cc3N(C)S(C)(=O)=O)nc2-c2cc3c(F)cccc3n21.
What is the InChIKey of N-ethyl-15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene-9-carboxamide?
The InChIKey is WPCKWNXIEHRMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2N5O6S/c1-5-39-34(44)35-42-25-8-6-7-23(37)20(25)16-27(42)31-28(48-35)14-13-24(40-31)21-15-22-29(17-26(21)41(3)49(4,45)46)47-32(30(22)33(43)38-2)18-9-11-19(36)12-10-18/h6-17,35H,5H2,1-4H3,(H,38,43)(H,39,44).
What are the key properties of N-ethyl-15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene-9-carboxamide?
N-ethyl-15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene-9-carboxamide has a molecular weight of 685.71 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene-9-carboxamide is sourced from PubChem (CID 89435004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).