(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)acetamide

C25H25F3N4O3 — CID 177352087

About (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)acetamide

(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)acetamide (PubChem CID 177352087) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)acetamide
• PubChem CID: 177352087
• Molecular Formula: C25H25F3N4O3
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.19
• IUPAC Name: (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)acetamide
• SMILES: C[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2ccc(F)cc2c1=O)C12CCC(CC1)N2C)c1ccc(F)cc1F
• InChI: InChI=1S/C25H25F3N4O3/c1-13(17-5-3-15(27)12-19(17)28)29-22(33)21(25-9-7-16(8-10-25)31(25)2)32-23(34)18-11-14(26)4-6-20(18)30-24(32)35/h3-6,11-13,16,21H,7-10H2,1-2H3,(H,29,33)(H,30,35)/t13-,16?,21-,25?/m1/s1
• InChIKey: ZTKPITAYXSFGHK-OSOPYBQYSA-N
• XLogP: 3.15
• TPSA: 87.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)acetamide?

The IUPAC name of (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)acetamide (CID 177352087) is (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)acetamide.

What is the SMILES notation for (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)acetamide?

The canonical SMILES for (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)acetamide is C[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2ccc(F)cc2c1=O)C12CCC(CC1)N2C)c1ccc(F)cc1F.

What is the InChIKey of (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)acetamide?

The InChIKey is ZTKPITAYXSFGHK-OSOPYBQYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-13(17-5-3-15(27)12-19(17)28)29-22(33)21(25-9-7-16(8-10-25)31(25)2)32-23(34)18-11-14(26)4-6-20(18)30-24(32)35/h3-6,11-13,16,21H,7-10H2,1-2H3,(H,29,33)(H,30,35)/t13-,16?,21-,25?/m1/s1.

What are the key properties of (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)acetamide?

(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)acetamide has a molecular weight of 486.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)acetamide is sourced from PubChem (CID 177352087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).