N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-1-cyclopropyl-N-methyl-2-oxopyrrolidine-3-carboxamide

C23H28FN7O3 — CID 171652861

About N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-1-cyclopropyl-N-methyl-2-oxopyrrolidine-3-carboxamide

N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-1-cyclopropyl-N-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 171652861) has the molecular formula C23H28FN7O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-1-cyclopropyl-N-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-1-cyclopropyl-N-methyl-2-oxopyrrolidine-3-carboxamide
• PubChem CID: 171652861
• Molecular Formula: C23H28FN7O3
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.22
• IUPAC Name: N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-1-cyclopropyl-N-methyl-2-oxopyrrolidine-3-carboxamide
• SMILES: COc1cc2nc(N)n3nc(CCCCN(C)C(=O)C4CCN(C5CC5)C4=O)nc3c2cc1F
• InChI: InChI=1S/C23H28FN7O3/c1-29(21(32)14-8-10-30(22(14)33)13-6-7-13)9-4-3-5-19-27-20-15-11-16(24)18(34-2)12-17(15)26-23(25)31(20)28-19/h11-14H,3-10H2,1-2H3,(H2,25,26)
• InChIKey: OQLBGQBFFMMJDG-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 118.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-1-cyclopropyl-N-methyl-2-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-1-cyclopropyl-N-methyl-2-oxopyrrolidine-3-carboxamide (CID 171652861) is N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-1-cyclopropyl-N-methyl-2-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-1-cyclopropyl-N-methyl-2-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-1-cyclopropyl-N-methyl-2-oxopyrrolidine-3-carboxamide is COc1cc2nc(N)n3nc(CCCCN(C)C(=O)C4CCN(C5CC5)C4=O)nc3c2cc1F.

What is the InChIKey of N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-1-cyclopropyl-N-methyl-2-oxopyrrolidine-3-carboxamide?

The InChIKey is OQLBGQBFFMMJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O3/c1-29(21(32)14-8-10-30(22(14)33)13-6-7-13)9-4-3-5-19-27-20-15-11-16(24)18(34-2)12-17(15)26-23(25)31(20)28-19/h11-14H,3-10H2,1-2H3,(H2,25,26).

What are the key properties of N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-1-cyclopropyl-N-methyl-2-oxopyrrolidine-3-carboxamide?

N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-1-cyclopropyl-N-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-1-cyclopropyl-N-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 171652861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).