2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide

C20H21ClFN3O2S — CID 138682691

About 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide

2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide (PubChem CID 138682691) has the molecular formula C20H21ClFN3O2S and a molecular weight of 421.93 g/mol. Its IUPAC name is 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide
• PubChem CID: 138682691
• Molecular Formula: C20H21ClFN3O2S
• Molecular Weight: 421.93 g/mol
• Exact Mass: 421.10
• IUPAC Name: 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide
• SMILES: CN(C(=O)Cc1c2n(c(=S)n1C)C[C@@]1(c3cc(Cl)ccc3F)C[C@@H]21)C1COC1
• InChI: InChI=1S/C20H21ClFN3O2S/c1-23(12-8-27-9-12)17(26)6-16-18-14-7-20(14,10-25(18)19(28)24(16)2)13-5-11(21)3-4-15(13)22/h3-5,12,14H,6-10H2,1-2H3/t14-,20+/m0/s1
• InChIKey: GNVRXVWSUZZBKU-VBKZILBWSA-N
• XLogP: 3.19
• TPSA: 39.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.93
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide?

The IUPAC name of 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide (CID 138682691) is 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide.

What is the SMILES notation for 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide?

The canonical SMILES for 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide is CN(C(=O)Cc1c2n(c(=S)n1C)C[C@@]1(c3cc(Cl)ccc3F)C[C@@H]21)C1COC1.

What is the InChIKey of 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide?

The InChIKey is GNVRXVWSUZZBKU-VBKZILBWSA-N. The full InChI is InChI=1S/C20H21ClFN3O2S/c1-23(12-8-27-9-12)17(26)6-16-18-14-7-20(14,10-25(18)19(28)24(16)2)13-5-11(21)3-4-15(13)22/h3-5,12,14H,6-10H2,1-2H3/t14-,20+/m0/s1.

What are the key properties of 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide?

2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide has a molecular weight of 421.93 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide is sourced from PubChem (CID 138682691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).