8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-hydroxy-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C28H24F6N4O3S — CID 156520504

About 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-hydroxy-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-hydroxy-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 156520504) has the molecular formula C28H24F6N4O3S and a molecular weight of 610.58 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-hydroxy-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-hydroxy-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 156520504
• Molecular Formula: C28H24F6N4O3S
• Molecular Weight: 610.58 g/mol
• Exact Mass: 610.15
• IUPAC Name: 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-hydroxy-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: C=C(F)C(=O)N1C2CC(O)CC1CN(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc14)SCCC3)C2
• InChI: InChI=1S/C28H24F6N4O3S/c1-13(29)26(40)38-15-8-17(39)9-16(38)12-36(11-15)25-19-10-20(28(32,33)34)22(18-4-3-14(30)7-21(18)31)24-23(19)37(27(41)35-25)5-2-6-42-24/h3-4,7,10,15-17,39H,1-2,5-6,8-9,11-12H2
• InChIKey: POOPYOQWIRKVMT-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.58
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-hydroxy-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The IUPAC name of 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-hydroxy-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 156520504) is 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-hydroxy-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

What is the SMILES notation for 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-hydroxy-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The canonical SMILES for 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-hydroxy-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-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)SCCC3)C2.

What is the InChIKey of 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-hydroxy-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is POOPYOQWIRKVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N4O3S/c1-13(29)26(40)38-15-8-17(39)9-16(38)12-36(11-15)25-19-10-20(28(32,33)34)22(18-4-3-14(30)7-21(18)31)24-23(19)37(27(41)35-25)5-2-6-42-24/h3-4,7,10,15-17,39H,1-2,5-6,8-9,11-12H2.

What are the key properties of 8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-hydroxy-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-hydroxy-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 610.58 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 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-hydroxy-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 156520504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).