N-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C30H21F2N3O4S — CID 140702188

IUPACN-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCN(c1cc2oc(-c3ccc(F)cc3)cc2cc1-c1ccc2c(n1)-c1cc3c(F)cccc3n1CO2)S(C)(=O)=O
InChIInChI=1S/C30H21F2N3O4S/c1-34(40(2,36)37)25-15-29-18(13-28(39-29)17-6-8-19(31)9-7-17)12-21(25)23-10-11-27-30(33-23)26-14-20-22(32)4-3-5-24(20)35(26)16-38-27/h3-15H,16H2,1-2H3
InChIKeyYIFJLGXGBNRROO-UHFFFAOYSA-N
MW557.58 g/mol
LogP6.81
Rot. Bonds4

About N-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 140702188) has the molecular formula C30H21F2N3O4S and a molecular weight of 557.58 g/mol. Its IUPAC name is N-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
PubChem CID140702188
Molecular FormulaC30H21F2N3O4S
Molecular Weight557.58 g/mol
Exact Mass557.12
IUPAC NameN-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCN(c1cc2oc(-c3ccc(F)cc3)cc2cc1-c1ccc2c(n1)-c1cc3c(F)cccc3n1CO2)S(C)(=O)=O
InChIInChI=1S/C30H21F2N3O4S/c1-34(40(2,36)37)25-15-29-18(13-28(39-29)17-6-8-19(31)9-7-17)12-21(25)23-10-11-27-30(33-23)26-14-20-22(32)4-3-5-24(20)35(26)16-38-27/h3-15H,16H2,1-2H3
InChIKeyYIFJLGXGBNRROO-UHFFFAOYSA-N
XLogP6.81
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 140702188) is N-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CN(c1cc2oc(-c3ccc(F)cc3)cc2cc1-c1ccc2c(n1)-c1cc3c(F)cccc3n1CO2)S(C)(=O)=O.
What is the InChIKey of N-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The InChIKey is YIFJLGXGBNRROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F2N3O4S/c1-34(40(2,36)37)25-15-29-18(13-28(39-29)17-6-8-19(31)9-7-17)12-21(25)23-10-11-27-30(33-23)26-14-20-22(32)4-3-5-24(20)35(26)16-38-27/h3-15H,16H2,1-2H3.
What are the key properties of N-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
N-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 557.58 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 140702188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).