8-(2,4-difluorophenyl)-7-methyl-4-(7-oxo-9-prop-2-enoyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C27H24F2N4O3S — CID 165032270

About 8-(2,4-difluorophenyl)-7-methyl-4-(7-oxo-9-prop-2-enoyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

8-(2,4-difluorophenyl)-7-methyl-4-(7-oxo-9-prop-2-enoyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 165032270) has the molecular formula C27H24F2N4O3S and a molecular weight of 522.58 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-7-methyl-4-(7-oxo-9-prop-2-enoyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

• Compound Name: 8-(2,4-difluorophenyl)-7-methyl-4-(7-oxo-9-prop-2-enoyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• PubChem CID: 165032270
• Molecular Formula: C27H24F2N4O3S
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.15
• IUPAC Name: 8-(2,4-difluorophenyl)-7-methyl-4-(7-oxo-9-prop-2-enoyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• SMILES: C=CC(=O)N1C2CC(=O)CC1CN(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C)cc14)SCC3)C2
• InChI: InChI=1S/C27H24F2N4O3S/c1-3-22(35)33-16-10-18(34)11-17(33)13-31(12-16)26-20-8-14(2)23(19-5-4-15(28)9-21(19)29)25-24(20)32(6-7-37-25)27(36)30-26/h3-5,8-9,16-17H,1,6-7,10-13H2,2H3
• InChIKey: MVPOBSNXELUVFA-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 75.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
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)-7-methyl-4-(7-oxo-9-prop-2-enoyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The IUPAC name of 8-(2,4-difluorophenyl)-7-methyl-4-(7-oxo-9-prop-2-enoyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 165032270) is 8-(2,4-difluorophenyl)-7-methyl-4-(7-oxo-9-prop-2-enoyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

What is the SMILES notation for 8-(2,4-difluorophenyl)-7-methyl-4-(7-oxo-9-prop-2-enoyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The canonical SMILES for 8-(2,4-difluorophenyl)-7-methyl-4-(7-oxo-9-prop-2-enoyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is C=CC(=O)N1C2CC(=O)CC1CN(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C)cc14)SCC3)C2.

What is the InChIKey of 8-(2,4-difluorophenyl)-7-methyl-4-(7-oxo-9-prop-2-enoyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The InChIKey is MVPOBSNXELUVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O3S/c1-3-22(35)33-16-10-18(34)11-17(33)13-31(12-16)26-20-8-14(2)23(19-5-4-15(28)9-21(19)29)25-24(20)32(6-7-37-25)27(36)30-26/h3-5,8-9,16-17H,1,6-7,10-13H2,2H3.

What are the key properties of 8-(2,4-difluorophenyl)-7-methyl-4-(7-oxo-9-prop-2-enoyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

8-(2,4-difluorophenyl)-7-methyl-4-(7-oxo-9-prop-2-enoyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 522.58 g/mol, XLogP of 3.69, 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)-7-methyl-4-(7-oxo-9-prop-2-enoyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 165032270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).