2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-fluorophenyl)ethanone

C27H24FN5O4S — CID 11635152

IUPAC2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-fluorophenyl)ethanone
SMILESO=C(COc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H24FN5O4S/c28-20-9-5-19(6-10-20)25(34)17-37-22-11-7-18(8-12-22)24-16-30-27-32-21-3-1-4-23(15-21)38(35,36)31-14-2-13-29-26(24)33-27/h1,3-12,15-16,31H,2,13-14,17H2,(H2,29,30,32,33)
InChIKeyYRSDPAADYYYDAP-UHFFFAOYSA-N
MW533.59 g/mol
LogP4.38
Rot. Bonds5

About 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-fluorophenyl)ethanone

2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-fluorophenyl)ethanone (PubChem CID 11635152) has the molecular formula C27H24FN5O4S and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-fluorophenyl)ethanone
PubChem CID11635152
Molecular FormulaC27H24FN5O4S
Molecular Weight533.59 g/mol
Exact Mass533.15
IUPAC Name2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-fluorophenyl)ethanone
SMILESO=C(COc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H24FN5O4S/c28-20-9-5-19(6-10-20)25(34)17-37-22-11-7-18(8-12-22)24-16-30-27-32-21-3-1-4-23(15-21)38(35,36)31-14-2-13-29-26(24)33-27/h1,3-12,15-16,31H,2,13-14,17H2,(H2,29,30,32,33)
InChIKeyYRSDPAADYYYDAP-UHFFFAOYSA-N
XLogP4.38
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-fluorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-fluorophenyl)ethanone (CID 11635152) is 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-fluorophenyl)ethanone is O=C(COc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-fluorophenyl)ethanone?
The InChIKey is YRSDPAADYYYDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4S/c28-20-9-5-19(6-10-20)25(34)17-37-22-11-7-18(8-12-22)24-16-30-27-32-21-3-1-4-23(15-21)38(35,36)31-14-2-13-29-26(24)33-27/h1,3-12,15-16,31H,2,13-14,17H2,(H2,29,30,32,33).
What are the key properties of 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-fluorophenyl)ethanone?
2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-fluorophenyl)ethanone has a molecular weight of 533.59 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 11635152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).