14-(4-fluorophenyl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C27H23FN2O6S2 — CID 16558000

About 14-(4-fluorophenyl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

14-(4-fluorophenyl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 16558000) has the molecular formula C27H23FN2O6S2 and a molecular weight of 554.62 g/mol. Its IUPAC name is 14-(4-fluorophenyl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: 14-(4-fluorophenyl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 16558000
• Molecular Formula: C27H23FN2O6S2
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.10
• IUPAC Name: 14-(4-fluorophenyl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(F)cc6)C(=O)C45)C23)cc(OC)c1O
• InChI: InChI=1S/C27H23FN2O6S2/c1-35-15-7-10(8-16(36-2)21(15)31)17-18-13-9-14(22(18)37-24-23(17)38-27(34)29-24)20-19(13)25(32)30(26(20)33)12-5-3-11(28)4-6-12/h3-8,13-14,17-20,22,31H,9H2,1-2H3,(H,29,34)
• InChIKey: CASPFJMMNJLJRP-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 108.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(4-fluorophenyl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of 14-(4-fluorophenyl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 16558000) is 14-(4-fluorophenyl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for 14-(4-fluorophenyl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for 14-(4-fluorophenyl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(F)cc6)C(=O)C45)C23)cc(OC)c1O.

What is the InChIKey of 14-(4-fluorophenyl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is CASPFJMMNJLJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O6S2/c1-35-15-7-10(8-16(36-2)21(15)31)17-18-13-9-14(22(18)37-24-23(17)38-27(34)29-24)20-19(13)25(32)30(26(20)33)12-5-3-11(28)4-6-12/h3-8,13-14,17-20,22,31H,9H2,1-2H3,(H,29,34).

What are the key properties of 14-(4-fluorophenyl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

14-(4-fluorophenyl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 554.62 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-fluorophenyl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 16558000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).