12-[(3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(3-fluorophenyl)butanoyl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-3-carbonitrile

C30H23FN4O3S — CID 159601799

About 12-[(3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(3-fluorophenyl)butanoyl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-3-carbonitrile

12-[(3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(3-fluorophenyl)butanoyl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-3-carbonitrile (PubChem CID 159601799) has the molecular formula C30H23FN4O3S and a molecular weight of 538.60 g/mol. Its IUPAC name is 12-[(3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(3-fluorophenyl)butanoyl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-3-carbonitrile.

Molecular Properties

• Compound Name: 12-[(3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(3-fluorophenyl)butanoyl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-3-carbonitrile
• PubChem CID: 159601799
• Molecular Formula: C30H23FN4O3S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.15
• IUPAC Name: 12-[(3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(3-fluorophenyl)butanoyl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-3-carbonitrile
• SMILES: N#Cc1cnn2c1-c1cc(C(=O)C[C@@H](Cc3cccc(F)c3)CN3C(=O)c4ccccc4C3=O)sc1CCC2
• InChI: InChI=1S/C30H23FN4O3S/c31-21-6-3-5-18(12-21)11-19(17-34-29(37)22-7-1-2-8-23(22)30(34)38)13-25(36)27-14-24-26(39-27)9-4-10-35-28(24)20(15-32)16-33-35/h1-3,5-8,12,14,16,19H,4,9-11,13,17H2/t19-/m1/s1
• InChIKey: UYTIQLBAXSBQNW-LJQANCHMSA-N
• XLogP: 5.30
• TPSA: 96.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[(3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(3-fluorophenyl)butanoyl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-3-carbonitrile?

The IUPAC name of 12-[(3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(3-fluorophenyl)butanoyl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-3-carbonitrile (CID 159601799) is 12-[(3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(3-fluorophenyl)butanoyl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-3-carbonitrile.

What is the SMILES notation for 12-[(3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(3-fluorophenyl)butanoyl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-3-carbonitrile?

The canonical SMILES for 12-[(3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(3-fluorophenyl)butanoyl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-3-carbonitrile is N#Cc1cnn2c1-c1cc(C(=O)C[C@@H](Cc3cccc(F)c3)CN3C(=O)c4ccccc4C3=O)sc1CCC2.

What is the InChIKey of 12-[(3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(3-fluorophenyl)butanoyl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-3-carbonitrile?

The InChIKey is UYTIQLBAXSBQNW-LJQANCHMSA-N. The full InChI is InChI=1S/C30H23FN4O3S/c31-21-6-3-5-18(12-21)11-19(17-34-29(37)22-7-1-2-8-23(22)30(34)38)13-25(36)27-14-24-26(39-27)9-4-10-35-28(24)20(15-32)16-33-35/h1-3,5-8,12,14,16,19H,4,9-11,13,17H2/t19-/m1/s1.

What are the key properties of 12-[(3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(3-fluorophenyl)butanoyl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-3-carbonitrile?

12-[(3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(3-fluorophenyl)butanoyl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-3-carbonitrile has a molecular weight of 538.60 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(3-fluorophenyl)butanoyl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-3-carbonitrile is sourced from PubChem (CID 159601799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).