(2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)acetamide

C26H27F3N4O3 — CID 177351734

About (2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)acetamide

(2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)acetamide (PubChem CID 177351734) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)acetamide
• PubChem CID: 177351734
• Molecular Formula: C26H27F3N4O3
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.20
• IUPAC Name: (2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)acetamide
• SMILES: C[C@H](NC(=O)[C@H](n1c(=O)[nH]c2ccc(F)cc2c1=O)C12CCC(CC1)N(C)C2)c1ccc(F)cc1F
• InChI: InChI=1S/C26H27F3N4O3/c1-14(18-5-3-16(28)12-20(18)29)30-23(34)22(26-9-7-17(8-10-26)32(2)13-26)33-24(35)19-11-15(27)4-6-21(19)31-25(33)36/h3-6,11-12,14,17,22H,7-10,13H2,1-2H3,(H,30,34)(H,31,36)/t14-,17?,22-,26?/m0/s1
• InChIKey: GPHJSOGMGJVUEY-VKNSYYSASA-N
• XLogP: 3.40
• TPSA: 87.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)acetamide?

The IUPAC name of (2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)acetamide (CID 177351734) is (2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)acetamide.

What is the SMILES notation for (2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)acetamide?

The canonical SMILES for (2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)acetamide is C[C@H](NC(=O)[C@H](n1c(=O)[nH]c2ccc(F)cc2c1=O)C12CCC(CC1)N(C)C2)c1ccc(F)cc1F.

What is the InChIKey of (2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)acetamide?

The InChIKey is GPHJSOGMGJVUEY-VKNSYYSASA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-14(18-5-3-16(28)12-20(18)29)30-23(34)22(26-9-7-17(8-10-26)32(2)13-26)33-24(35)19-11-15(27)4-6-21(19)31-25(33)36/h3-6,11-12,14,17,22H,7-10,13H2,1-2H3,(H,30,34)(H,31,36)/t14-,17?,22-,26?/m0/s1.

What are the key properties of (2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)acetamide?

(2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)acetamide has a molecular weight of 500.52 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)acetamide is sourced from PubChem (CID 177351734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).