2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide

C41H42FN5O5S — CID 71543582

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)-c3cc5ccccc5n3CC(NCCN3CCCC3)CO4)cc12
InChIInChI=1S/C41H42FN5O5S/c1-43-41(48)39-33-22-31(35(45(2)53(3,49)50)23-38(33)52-40(39)26-10-13-29(42)14-11-26)27-12-15-37-32(20-27)36-21-28-8-4-5-9-34(28)47(36)24-30(25-51-37)44-16-19-46-17-6-7-18-46/h4-5,8-15,20-23,30,44H,6-7,16-19,24-25H2,1-3H3,(H,43,48)
InChIKeyOFUDYTVLCHLRSX-UHFFFAOYSA-N
MW735.88 g/mol
LogP6.73
Rot. Bonds9

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide (PubChem CID 71543582) has the molecular formula C41H42FN5O5S and a molecular weight of 735.88 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide
PubChem CID71543582
Molecular FormulaC41H42FN5O5S
Molecular Weight735.88 g/mol
Exact Mass735.29
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)-c3cc5ccccc5n3CC(NCCN3CCCC3)CO4)cc12
InChIInChI=1S/C41H42FN5O5S/c1-43-41(48)39-33-22-31(35(45(2)53(3,49)50)23-38(33)52-40(39)26-10-13-29(42)14-11-26)27-12-15-37-32(20-27)36-21-28-8-4-5-9-34(28)47(36)24-30(25-51-37)44-16-19-46-17-6-7-18-46/h4-5,8-15,20-23,30,44H,6-7,16-19,24-25H2,1-3H3,(H,43,48)
InChIKeyOFUDYTVLCHLRSX-UHFFFAOYSA-N
XLogP6.73
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.88
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide (CID 71543582) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)-c3cc5ccccc5n3CC(NCCN3CCCC3)CO4)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide?
The InChIKey is OFUDYTVLCHLRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42FN5O5S/c1-43-41(48)39-33-22-31(35(45(2)53(3,49)50)23-38(33)52-40(39)26-10-13-29(42)14-11-26)27-12-15-37-32(20-27)36-21-28-8-4-5-9-34(28)47(36)24-30(25-51-37)44-16-19-46-17-6-7-18-46/h4-5,8-15,20-23,30,44H,6-7,16-19,24-25H2,1-3H3,(H,43,48).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide has a molecular weight of 735.88 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71543582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).