2-[5-[8-(2-amino-1,3-benzoxazol-6-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]-2-pyridinyl]-3-[1-[4-(2-cyanopropan-2-yl)phenyl]-8-[(4E)-5-fluoro-6-iminodeca-2,4-dien-3-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]-2-methylpropanenitrile

C54H45FN14O — CID 123899169

About 2-[5-[8-(2-amino-1,3-benzoxazol-6-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]-2-pyridinyl]-3-[1-[4-(2-cyanopropan-2-yl)phenyl]-8-[(4E)-5-fluoro-6-iminodeca-2,4-dien-3-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]-2-methylpropanenitrile

2-[5-[8-(2-amino-1,3-benzoxazol-6-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]-2-pyridinyl]-3-[1-[4-(2-cyanopropan-2-yl)phenyl]-8-[(4E)-5-fluoro-6-iminodeca-2,4-dien-3-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]-2-methylpropanenitrile (PubChem CID 123899169) has the molecular formula C54H45FN14O and a molecular weight of 925.05 g/mol. Its IUPAC name is 2-[5-[8-(2-amino-1,3-benzoxazol-6-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]-2-pyridinyl]-3-[1-[4-(2-cyanopropan-2-yl)phenyl]-8-[(4E)-5-fluoro-6-iminodeca-2,4-dien-3-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[5-[8-(2-amino-1,3-benzoxazol-6-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]-2-pyridinyl]-3-[1-[4-(2-cyanopropan-2-yl)phenyl]-8-[(4E)-5-fluoro-6-iminodeca-2,4-dien-3-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]-2-methylpropanenitrile
• PubChem CID: 123899169
• Molecular Formula: C54H45FN14O
• Molecular Weight: 925.05 g/mol
• Exact Mass: 924.39
• IUPAC Name: 2-[5-[8-(2-amino-1,3-benzoxazol-6-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]-2-pyridinyl]-3-[1-[4-(2-cyanopropan-2-yl)phenyl]-8-[(4E)-5-fluoro-6-iminodeca-2,4-dien-3-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]-2-methylpropanenitrile
• SMILES: [H]/N=C(CCCC)/C(F)=C\C(=CC)c1cc(CC(C)(C#N)c2ccc(-c3nnc4cnc5ccc(-c6ccc7nc(N)oc7c6)cc5n34)cn2)c2ncc3nnc(-c4ccc(C(C)(C)C#N)cc4)n3c2c1
• InChI: InChI=1S/C54H45FN14O/c1-6-8-9-40(58)39(55)21-31(7-2)36-20-37(49-44(23-36)69-48(28-62-49)65-66-50(69)32-10-15-38(16-11-32)53(3,4)29-56)25-54(5,30-57)46-19-14-35(26-61-46)51-67-64-47-27-60-41-17-12-33(22-43(41)68(47)51)34-13-18-42-45(24-34)70-52(59)63-42/h7,10-24,26-28,58H,6,8-9,25H2,1-5H3,(H2,59,63)/b31-7?,39-21+,58-40+
• InChIKey: UXPLODOCUUKZHJ-PUYYLGSJSA-N
• XLogP: 11.28
• TPSA: 222.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.05
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[8-(2-amino-1,3-benzoxazol-6-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]-2-pyridinyl]-3-[1-[4-(2-cyanopropan-2-yl)phenyl]-8-[(4E)-5-fluoro-6-iminodeca-2,4-dien-3-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]-2-methylpropanenitrile?

The IUPAC name of 2-[5-[8-(2-amino-1,3-benzoxazol-6-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]-2-pyridinyl]-3-[1-[4-(2-cyanopropan-2-yl)phenyl]-8-[(4E)-5-fluoro-6-iminodeca-2,4-dien-3-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]-2-methylpropanenitrile (CID 123899169) is 2-[5-[8-(2-amino-1,3-benzoxazol-6-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]-2-pyridinyl]-3-[1-[4-(2-cyanopropan-2-yl)phenyl]-8-[(4E)-5-fluoro-6-iminodeca-2,4-dien-3-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[5-[8-(2-amino-1,3-benzoxazol-6-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]-2-pyridinyl]-3-[1-[4-(2-cyanopropan-2-yl)phenyl]-8-[(4E)-5-fluoro-6-iminodeca-2,4-dien-3-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]-2-methylpropanenitrile?

The canonical SMILES for 2-[5-[8-(2-amino-1,3-benzoxazol-6-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]-2-pyridinyl]-3-[1-[4-(2-cyanopropan-2-yl)phenyl]-8-[(4E)-5-fluoro-6-iminodeca-2,4-dien-3-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]-2-methylpropanenitrile is [H]/N=C(CCCC)/C(F)=C\C(=CC)c1cc(CC(C)(C#N)c2ccc(-c3nnc4cnc5ccc(-c6ccc7nc(N)oc7c6)cc5n34)cn2)c2ncc3nnc(-c4ccc(C(C)(C)C#N)cc4)n3c2c1.

What is the InChIKey of 2-[5-[8-(2-amino-1,3-benzoxazol-6-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]-2-pyridinyl]-3-[1-[4-(2-cyanopropan-2-yl)phenyl]-8-[(4E)-5-fluoro-6-iminodeca-2,4-dien-3-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]-2-methylpropanenitrile?

The InChIKey is UXPLODOCUUKZHJ-PUYYLGSJSA-N. The full InChI is InChI=1S/C54H45FN14O/c1-6-8-9-40(58)39(55)21-31(7-2)36-20-37(49-44(23-36)69-48(28-62-49)65-66-50(69)32-10-15-38(16-11-32)53(3,4)29-56)25-54(5,30-57)46-19-14-35(26-61-46)51-67-64-47-27-60-41-17-12-33(22-43(41)68(47)51)34-13-18-42-45(24-34)70-52(59)63-42/h7,10-24,26-28,58H,6,8-9,25H2,1-5H3,(H2,59,63)/b31-7?,39-21+,58-40+.

What are the key properties of 2-[5-[8-(2-amino-1,3-benzoxazol-6-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]-2-pyridinyl]-3-[1-[4-(2-cyanopropan-2-yl)phenyl]-8-[(4E)-5-fluoro-6-iminodeca-2,4-dien-3-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]-2-methylpropanenitrile?

2-[5-[8-(2-amino-1,3-benzoxazol-6-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]-2-pyridinyl]-3-[1-[4-(2-cyanopropan-2-yl)phenyl]-8-[(4E)-5-fluoro-6-iminodeca-2,4-dien-3-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]-2-methylpropanenitrile has a molecular weight of 925.05 g/mol, XLogP of 11.28, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[8-(2-amino-1,3-benzoxazol-6-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]-2-pyridinyl]-3-[1-[4-(2-cyanopropan-2-yl)phenyl]-8-[(4E)-5-fluoro-6-iminodeca-2,4-dien-3-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 123899169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).