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

C25H25F3N4O3 — CID 177351909

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

(2R)-3-(7-azabicyclo[2.2.1]heptan-1-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide (PubChem CID 177351909) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is (2R)-3-(7-azabicyclo[2.2.1]heptan-1-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-3-(7-azabicyclo[2.2.1]heptan-1-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
• PubChem CID: 177351909
• Molecular Formula: C25H25F3N4O3
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.19
• IUPAC Name: (2R)-3-(7-azabicyclo[2.2.1]heptan-1-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
• SMILES: C[C@H](NC(=O)[C@@H](CC12CCC(CC1)N2)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ccc(F)cc1F
• InChI: InChI=1S/C25H25F3N4O3/c1-13(17-4-2-15(27)11-19(17)28)29-22(33)21(12-25-8-6-16(31-25)7-9-25)32-23(34)18-10-14(26)3-5-20(18)30-24(32)35/h2-5,10-11,13,16,21,31H,6-9,12H2,1H3,(H,29,33)(H,30,35)/t13-,16?,21+,25?/m0/s1
• InChIKey: MKZRLJUQXRFHHM-NAIBSAPTSA-N
• XLogP: 3.20
• TPSA: 95.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-3-(7-azabicyclo[2.2.1]heptan-1-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide (CID 177351909) is (2R)-3-(7-azabicyclo[2.2.1]heptan-1-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide.

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

The canonical SMILES for (2R)-3-(7-azabicyclo[2.2.1]heptan-1-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide is C[C@H](NC(=O)[C@@H](CC12CCC(CC1)N2)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ccc(F)cc1F.

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

The InChIKey is MKZRLJUQXRFHHM-NAIBSAPTSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-13(17-4-2-15(27)11-19(17)28)29-22(33)21(12-25-8-6-16(31-25)7-9-25)32-23(34)18-10-14(26)3-5-20(18)30-24(32)35/h2-5,10-11,13,16,21,31H,6-9,12H2,1H3,(H,29,33)(H,30,35)/t13-,16?,21+,25?/m0/s1.

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

(2R)-3-(7-azabicyclo[2.2.1]heptan-1-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide has a molecular weight of 486.49 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(7-azabicyclo[2.2.1]heptan-1-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 177351909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).