8-(2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C27H25F5N4O3S — CID 169267951

About 8-(2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 169267951) has the molecular formula C27H25F5N4O3S and a molecular weight of 580.58 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 169267951
• Molecular Formula: C27H25F5N4O3S
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.16
• IUPAC Name: 8-(2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SCC(OC)C3)[C@@H](C)C1
• InChI: InChI=1S/C27H25F5N4O3S/c1-4-21(37)34-7-8-35(14(2)11-34)25-18-10-19(27(30,31)32)22(17-6-5-15(28)9-20(17)29)24-23(18)36(26(38)33-25)12-16(39-3)13-40-24/h4-6,9-10,14,16H,1,7-8,11-13H2,2-3H3/t14-,16?/m0/s1
• InChIKey: OJYMXDNEHBOFQU-LBAUFKAWSA-N
• XLogP: 4.70
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	4.70
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)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 169267951) is 8-(2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SCC(OC)C3)[C@@H](C)C1.

What is the InChIKey of 8-(2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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 OJYMXDNEHBOFQU-LBAUFKAWSA-N. The full InChI is InChI=1S/C27H25F5N4O3S/c1-4-21(37)34-7-8-35(14(2)11-34)25-18-10-19(27(30,31)32)22(17-6-5-15(28)9-20(17)29)24-23(18)36(26(38)33-25)12-16(39-3)13-40-24/h4-6,9-10,14,16H,1,7-8,11-13H2,2-3H3/t14-,16?/m0/s1.

What are the key properties of 8-(2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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 580.58 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-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 169267951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).