N-(4-fluorophenyl)-2-[(9R)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide

C25H22F2N2O2S2 — CID 43849003

About N-(4-fluorophenyl)-2-[(9R)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide

N-(4-fluorophenyl)-2-[(9R)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide (PubChem CID 43849003) has the molecular formula C25H22F2N2O2S2 and a molecular weight of 484.59 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(9R)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[(9R)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
• PubChem CID: 43849003
• Molecular Formula: C25H22F2N2O2S2
• Molecular Weight: 484.59 g/mol
• Exact Mass: 484.11
• IUPAC Name: N-(4-fluorophenyl)-2-[(9R)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(F)cc1)C1C3CCC(C3)C1S2)Nc1ccc(F)cc1
• InChI: InChI=1S/C25H22F2N2O2S2/c26-16-5-3-13(4-6-16)20-21-14-1-2-15(11-14)22(21)32-24-23(20)33-25(31)29(24)12-19(30)28-18-9-7-17(27)8-10-18/h3-10,14-15,20-22H,1-2,11-12H2,(H,28,30)/t14?,15?,20-,21?,22?/m0/s1
• InChIKey: HYSJQYPZQONIBV-VTBKOKAVSA-N
• XLogP: 5.48
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(9R)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[(9R)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide (CID 43849003) is N-(4-fluorophenyl)-2-[(9R)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide.

What is the SMILES notation for N-(4-fluorophenyl)-2-[(9R)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

The canonical SMILES for N-(4-fluorophenyl)-2-[(9R)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(F)cc1)C1C3CCC(C3)C1S2)Nc1ccc(F)cc1.

What is the InChIKey of N-(4-fluorophenyl)-2-[(9R)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

The InChIKey is HYSJQYPZQONIBV-VTBKOKAVSA-N. The full InChI is InChI=1S/C25H22F2N2O2S2/c26-16-5-3-13(4-6-16)20-21-14-1-2-15(11-14)22(21)32-24-23(20)33-25(31)29(24)12-19(30)28-18-9-7-17(27)8-10-18/h3-10,14-15,20-22H,1-2,11-12H2,(H,28,30)/t14?,15?,20-,21?,22?/m0/s1.

What are the key properties of N-(4-fluorophenyl)-2-[(9R)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

N-(4-fluorophenyl)-2-[(9R)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide has a molecular weight of 484.59 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[(9R)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide is sourced from PubChem (CID 43849003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).