N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(8-methyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)propanamide

C26H27F3N4O4 — CID 177351665

About N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(8-methyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)propanamide

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(8-methyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)propanamide (PubChem CID 177351665) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(8-methyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(8-methyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)propanamide
• PubChem CID: 177351665
• Molecular Formula: C26H27F3N4O4
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.20
• IUPAC Name: N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(8-methyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)propanamide
• SMILES: C[C@H](NC(=O)C(CC12CCC(COC1)N2C)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ccc(F)cc1F
• InChI: InChI=1S/C26H27F3N4O4/c1-14(18-5-3-16(28)10-20(18)29)30-23(34)22(11-26-8-7-17(32(26)2)12-37-13-26)33-24(35)19-9-15(27)4-6-21(19)31-25(33)36/h3-6,9-10,14,17,22H,7-8,11-13H2,1-2H3,(H,30,34)(H,31,36)/t14-,17?,22?,26?/m0/s1
• InChIKey: VQERFHXRXDURTB-PBEVMLOLSA-N
• XLogP: 2.78
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(8-methyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)propanamide?

The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(8-methyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)propanamide (CID 177351665) is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(8-methyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)propanamide.

What is the SMILES notation for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(8-methyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)propanamide?

The canonical SMILES for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(8-methyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)propanamide is C[C@H](NC(=O)C(CC12CCC(COC1)N2C)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ccc(F)cc1F.

What is the InChIKey of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(8-methyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)propanamide?

The InChIKey is VQERFHXRXDURTB-PBEVMLOLSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-14(18-5-3-16(28)10-20(18)29)30-23(34)22(11-26-8-7-17(32(26)2)12-37-13-26)33-24(35)19-9-15(27)4-6-21(19)31-25(33)36/h3-6,9-10,14,17,22H,7-8,11-13H2,1-2H3,(H,30,34)(H,31,36)/t14-,17?,22?,26?/m0/s1.

What are the key properties of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(8-methyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)propanamide?

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(8-methyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)propanamide has a molecular weight of 516.52 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(8-methyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)propanamide is sourced from PubChem (CID 177351665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).