8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C27H20F6N4O3S — CID 156507167

IUPAC8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC=C(F)C(=O)N1C2CC(=O)CC1CN(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc14)SCC3)C2
InChIInChI=1S/C27H20F6N4O3S/c1-12(28)25(39)37-14-7-16(38)8-15(37)11-35(10-14)24-18-9-19(27(31,32)33)21(17-3-2-13(29)6-20(17)30)23-22(18)36(4-5-41-23)26(40)34-24/h2-3,6,9,14-15H,1,4-5,7-8,10-11H2
InChIKeyOIFIQTACJNUKDU-UHFFFAOYSA-N
MW594.54 g/mol
LogP4.70
Rot. Bonds3

About 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156507167) has the molecular formula C27H20F6N4O3S and a molecular weight of 594.54 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID156507167
Molecular FormulaC27H20F6N4O3S
Molecular Weight594.54 g/mol
Exact Mass594.12
IUPAC Name8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC=C(F)C(=O)N1C2CC(=O)CC1CN(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc14)SCC3)C2
InChIInChI=1S/C27H20F6N4O3S/c1-12(28)25(39)37-14-7-16(38)8-15(37)11-35(10-14)24-18-9-19(27(31,32)33)21(17-3-2-13(29)6-20(17)30)23-22(18)36(4-5-41-23)26(40)34-24/h2-3,6,9,14-15H,1,4-5,7-8,10-11H2
InChIKeyOIFIQTACJNUKDU-UHFFFAOYSA-N
XLogP4.70
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156507167) is 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=C(F)C(=O)N1C2CC(=O)CC1CN(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc14)SCC3)C2.
What is the InChIKey of 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is OIFIQTACJNUKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N4O3S/c1-12(28)25(39)37-14-7-16(38)8-15(37)11-35(10-14)24-18-9-19(27(31,32)33)21(17-3-2-13(29)6-20(17)30)23-22(18)36(4-5-41-23)26(40)34-24/h2-3,6,9,14-15H,1,4-5,7-8,10-11H2.
What are the key properties of 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 594.54 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156507167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).