5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile

C23H16FN5O4S — CID 91259213

About 5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile

5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile (PubChem CID 91259213) has the molecular formula C23H16FN5O4S and a molecular weight of 477.48 g/mol. Its IUPAC name is 5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
• PubChem CID: 91259213
• Molecular Formula: C23H16FN5O4S
• Molecular Weight: 477.48 g/mol
• Exact Mass: 477.09
• IUPAC Name: 5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
• SMILES: N#Cc1ccc(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3N(S(=O)(=O)c3ccccc3F)C2)c2cccnc12
• InChI: InChI=1S/C23H16FN5O4S/c24-16-5-1-2-6-19(16)34(32,33)27-12-14-10-18(27)21-22(30)29(23(31)28(14)21)17-8-7-13(11-25)20-15(17)4-3-9-26-20/h1-9,14,18,30H,10,12H2/t14-,18-/m0/s1
• InChIKey: DFWUSPUOYWLJKP-KSSFIOAISA-N
• XLogP: 2.59
• TPSA: 121.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.48
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile?

The IUPAC name of 5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile (CID 91259213) is 5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile.

What is the SMILES notation for 5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile?

The canonical SMILES for 5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile is N#Cc1ccc(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3N(S(=O)(=O)c3ccccc3F)C2)c2cccnc12.

What is the InChIKey of 5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile?

The InChIKey is DFWUSPUOYWLJKP-KSSFIOAISA-N. The full InChI is InChI=1S/C23H16FN5O4S/c24-16-5-1-2-6-19(16)34(32,33)27-12-14-10-18(27)21-22(30)29(23(31)28(14)21)17-8-7-13(11-25)20-15(17)4-3-9-26-20/h1-9,14,18,30H,10,12H2/t14-,18-/m0/s1.

What are the key properties of 5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile?

5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile has a molecular weight of 477.48 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 91259213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).