2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide

C25H23FN2O2S2 — CID 19249914

About 2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide

2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide (PubChem CID 19249914) has the molecular formula C25H23FN2O2S2 and a molecular weight of 466.60 g/mol. Its IUPAC name is 2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide
• PubChem CID: 19249914
• Molecular Formula: C25H23FN2O2S2
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.12
• IUPAC Name: 2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(F)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2)Nc1ccccc1
• InChI: InChI=1S/C25H23FN2O2S2/c26-17-10-8-14(9-11-17)20-21-15-6-7-16(12-15)22(21)31-24-23(20)32-25(30)28(24)13-19(29)27-18-4-2-1-3-5-18/h1-5,8-11,15-16,20-22H,6-7,12-13H2,(H,27,29)/t15-,16-,20-,21-,22+/m0/s1
• InChIKey: FOFNZSCBUZLNQT-UCEGJLSESA-N
• XLogP: 5.34
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.60
LogP ≤ 5	5.34
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 2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide?

The IUPAC name of 2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide (CID 19249914) is 2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide?

The canonical SMILES for 2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(F)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2)Nc1ccccc1.

What is the InChIKey of 2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide?

The InChIKey is FOFNZSCBUZLNQT-UCEGJLSESA-N. The full InChI is InChI=1S/C25H23FN2O2S2/c26-17-10-8-14(9-11-17)20-21-15-6-7-16(12-15)22(21)31-24-23(20)32-25(30)28(24)13-19(29)27-18-4-2-1-3-5-18/h1-5,8-11,15-16,20-22H,6-7,12-13H2,(H,27,29)/t15-,16-,20-,21-,22+/m0/s1.

What are the key properties of 2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide?

2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide has a molecular weight of 466.60 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide is sourced from PubChem (CID 19249914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).