(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(1S,5S)-3-oxa-8-azabicyclo[3.2.1]octan-1-yl]acetamide

C24H23F3N4O4 — CID 177352188

About (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(1S,5S)-3-oxa-8-azabicyclo[3.2.1]octan-1-yl]acetamide

(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(1S,5S)-3-oxa-8-azabicyclo[3.2.1]octan-1-yl]acetamide (PubChem CID 177352188) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(1S,5S)-3-oxa-8-azabicyclo[3.2.1]octan-1-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(1S,5S)-3-oxa-8-azabicyclo[3.2.1]octan-1-yl]acetamide
• PubChem CID: 177352188
• Molecular Formula: C24H23F3N4O4
• Molecular Weight: 488.47 g/mol
• Exact Mass: 488.17
• IUPAC Name: (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(1S,5S)-3-oxa-8-azabicyclo[3.2.1]octan-1-yl]acetamide
• SMILES: C[C@H](NC(=O)[C@@H](n1c(=O)[nH]c2ccc(F)cc2c1=O)[C@@]12CC[C@@H](COC1)N2)c1ccc(F)cc1F
• InChI: InChI=1S/C24H23F3N4O4/c1-12(16-4-2-14(26)9-18(16)27)28-21(32)20(24-7-6-15(30-24)10-35-11-24)31-22(33)17-8-13(25)3-5-19(17)29-23(31)34/h2-5,8-9,12,15,20,30H,6-7,10-11H2,1H3,(H,28,32)(H,29,34)/t12-,15-,20+,24+/m0/s1
• InChIKey: GLXVCPHSPUCKPN-RKELEZBKSA-N
• XLogP: 2.05
• TPSA: 105.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(1S,5S)-3-oxa-8-azabicyclo[3.2.1]octan-1-yl]acetamide?

The IUPAC name of (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(1S,5S)-3-oxa-8-azabicyclo[3.2.1]octan-1-yl]acetamide (CID 177352188) is (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(1S,5S)-3-oxa-8-azabicyclo[3.2.1]octan-1-yl]acetamide.

What is the SMILES notation for (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(1S,5S)-3-oxa-8-azabicyclo[3.2.1]octan-1-yl]acetamide?

The canonical SMILES for (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(1S,5S)-3-oxa-8-azabicyclo[3.2.1]octan-1-yl]acetamide is C[C@H](NC(=O)[C@@H](n1c(=O)[nH]c2ccc(F)cc2c1=O)[C@@]12CC[C@@H](COC1)N2)c1ccc(F)cc1F.

What is the InChIKey of (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(1S,5S)-3-oxa-8-azabicyclo[3.2.1]octan-1-yl]acetamide?

The InChIKey is GLXVCPHSPUCKPN-RKELEZBKSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-12(16-4-2-14(26)9-18(16)27)28-21(32)20(24-7-6-15(30-24)10-35-11-24)31-22(33)17-8-13(25)3-5-19(17)29-23(31)34/h2-5,8-9,12,15,20,30H,6-7,10-11H2,1H3,(H,28,32)(H,29,34)/t12-,15-,20+,24+/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(1S,5S)-3-oxa-8-azabicyclo[3.2.1]octan-1-yl]acetamide?

(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(1S,5S)-3-oxa-8-azabicyclo[3.2.1]octan-1-yl]acetamide has a molecular weight of 488.47 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(1S,5S)-3-oxa-8-azabicyclo[3.2.1]octan-1-yl]acetamide is sourced from PubChem (CID 177352188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).