N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C32H27FN4O4S — CID 123352841

IUPACN-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCNCc1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5ccccc5n3CO4)cc12
InChIInChI=1S/C32H27FN4O4S/c1-34-17-24-22-15-23(25-12-13-29-31(35-25)28-14-20-6-4-5-7-26(20)37(28)18-40-29)27(36(2)42(3,38)39)16-30(22)41-32(24)19-8-10-21(33)11-9-19/h4-16,34H,17-18H2,1-3H3
InChIKeyMGOFSPYOYAETQN-UHFFFAOYSA-N
MW582.66 g/mol
LogP6.39
Rot. Bonds6

About N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 123352841) has the molecular formula C32H27FN4O4S and a molecular weight of 582.66 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
PubChem CID123352841
Molecular FormulaC32H27FN4O4S
Molecular Weight582.66 g/mol
Exact Mass582.17
IUPAC NameN-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCNCc1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5ccccc5n3CO4)cc12
InChIInChI=1S/C32H27FN4O4S/c1-34-17-24-22-15-23(25-12-13-29-31(35-25)28-14-20-6-4-5-7-26(20)37(28)18-40-29)27(36(2)42(3,38)39)16-30(22)41-32(24)19-8-10-21(33)11-9-19/h4-16,34H,17-18H2,1-3H3
InChIKeyMGOFSPYOYAETQN-UHFFFAOYSA-N
XLogP6.39
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 123352841) is N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CNCc1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5ccccc5n3CO4)cc12.
What is the InChIKey of N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The InChIKey is MGOFSPYOYAETQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O4S/c1-34-17-24-22-15-23(25-12-13-29-31(35-25)28-14-20-6-4-5-7-26(20)37(28)18-40-29)27(36(2)42(3,38)39)16-30(22)41-32(24)19-8-10-21(33)11-9-19/h4-16,34H,17-18H2,1-3H3.
What are the key properties of N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 582.66 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123352841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).