[[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate

C27H27F5N4O7S — CID 137359540

About [[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate

[[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 137359540) has the molecular formula C27H27F5N4O7S and a molecular weight of 646.59 g/mol. Its IUPAC name is [[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 137359540
• Molecular Formula: C27H27F5N4O7S
• Molecular Weight: 646.59 g/mol
• Exact Mass: 646.15
• IUPAC Name: [[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate
• SMILES: C[C@@](CCn1cnc2cc(-c3ccc(CN4CCOCC4)cc3F)c(F)cc2c1=O)(C(=O)NOC(=O)C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C27H27F5N4O7S/c1-26(44(2,40)41,24(38)34-43-25(39)27(30,31)32)5-6-36-15-33-22-13-18(21(29)12-19(22)23(36)37)17-4-3-16(11-20(17)28)14-35-7-9-42-10-8-35/h3-4,11-13,15H,5-10,14H2,1-2H3,(H,34,38)/t26-/m1/s1
• InChIKey: ZLFKXFFMTQNUGW-AREMUKBSSA-N
• XLogP: 2.50
• TPSA: 136.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.59
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate (CID 137359540) is [[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate is C[C@@](CCn1cnc2cc(-c3ccc(CN4CCOCC4)cc3F)c(F)cc2c1=O)(C(=O)NOC(=O)C(F)(F)F)S(C)(=O)=O.

What is the InChIKey of [[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is ZLFKXFFMTQNUGW-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27F5N4O7S/c1-26(44(2,40)41,24(38)34-43-25(39)27(30,31)32)5-6-36-15-33-22-13-18(21(29)12-19(22)23(36)37)17-4-3-16(11-20(17)28)14-35-7-9-42-10-8-35/h3-4,11-13,15H,5-10,14H2,1-2H3,(H,34,38)/t26-/m1/s1.

What are the key properties of [[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate?

[[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 646.59 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 137359540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).