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

C28H21F5N4O3S — CID 156506948

IUPAC4-(9-but-2-ynoyl-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-(2,4-difluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCC#CC(=O)N1C2CC(=O)CC1CN(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc14)SCC3)C2
InChIInChI=1S/C28H21F5N4O3S/c1-2-3-22(39)37-15-9-17(38)10-16(37)13-35(12-15)26-19-11-20(28(31,32)33)23(18-5-4-14(29)8-21(18)30)25-24(19)36(6-7-41-25)27(40)34-26/h4-5,8,11,15-16H,6-7,9-10,12-13H2,1H3
InChIKeyLUVHOAAAWBKYAT-UHFFFAOYSA-N
MW588.56 g/mol
LogP4.24
Rot. Bonds2

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

4-(9-but-2-ynoyl-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-(2,4-difluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156506948) has the molecular formula C28H21F5N4O3S and a molecular weight of 588.56 g/mol. Its IUPAC name is 4-(9-but-2-ynoyl-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-(2,4-difluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name4-(9-but-2-ynoyl-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-(2,4-difluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID156506948
Molecular FormulaC28H21F5N4O3S
Molecular Weight588.56 g/mol
Exact Mass588.13
IUPAC Name4-(9-but-2-ynoyl-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-(2,4-difluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCC#CC(=O)N1C2CC(=O)CC1CN(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc14)SCC3)C2
InChIInChI=1S/C28H21F5N4O3S/c1-2-3-22(39)37-15-9-17(38)10-16(37)13-35(12-15)26-19-11-20(28(31,32)33)23(18-5-4-14(29)8-21(18)30)25-24(19)36(6-7-41-25)27(40)34-26/h4-5,8,11,15-16H,6-7,9-10,12-13H2,1H3
InChIKeyLUVHOAAAWBKYAT-UHFFFAOYSA-N
XLogP4.24
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.56
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(9-but-2-ynoyl-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-(2,4-difluorophenyl)-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 4-(9-but-2-ynoyl-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-(2,4-difluorophenyl)-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 4-(9-but-2-ynoyl-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-(2,4-difluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156506948) is 4-(9-but-2-ynoyl-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-(2,4-difluorophenyl)-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 4-(9-but-2-ynoyl-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-(2,4-difluorophenyl)-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 4-(9-but-2-ynoyl-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-(2,4-difluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is CC#CC(=O)N1C2CC(=O)CC1CN(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc14)SCC3)C2.
What is the InChIKey of 4-(9-but-2-ynoyl-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-(2,4-difluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is LUVHOAAAWBKYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5N4O3S/c1-2-3-22(39)37-15-9-17(38)10-16(37)13-35(12-15)26-19-11-20(28(31,32)33)23(18-5-4-14(29)8-21(18)30)25-24(19)36(6-7-41-25)27(40)34-26/h4-5,8,11,15-16H,6-7,9-10,12-13H2,1H3.
What are the key properties of 4-(9-but-2-ynoyl-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-(2,4-difluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
4-(9-but-2-ynoyl-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-(2,4-difluorophenyl)-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 588.56 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-but-2-ynoyl-7-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-(2,4-difluorophenyl)-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 156506948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).