benzyl N-[4-[8-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]carbamate

C36H35FN6O4 — CID 164766062

About benzyl N-[4-[8-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]carbamate

benzyl N-[4-[8-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 164766062) has the molecular formula C36H35FN6O4 and a molecular weight of 634.71 g/mol. Its IUPAC name is benzyl N-[4-[8-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[8-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]carbamate
• PubChem CID: 164766062
• Molecular Formula: C36H35FN6O4
• Molecular Weight: 634.71 g/mol
• Exact Mass: 634.27
• IUPAC Name: benzyl N-[4-[8-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]carbamate
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nc(C34CCC(NC(=O)OCc5ccccc5)(CC3)C4)n3ccnc(N)c23)cc1
• InChI: InChI=1S/C36H35FN6O4/c1-46-28-12-11-26(37)19-27(28)32(44)40-20-23-7-9-25(10-8-23)29-30-31(38)39-17-18-43(30)33(41-29)35-13-15-36(22-35,16-14-35)42-34(45)47-21-24-5-3-2-4-6-24/h2-12,17-19H,13-16,20-22H2,1H3,(H2,38,39)(H,40,44)(H,42,45)
• InChIKey: SGVCUUWNMFMVNM-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 132.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[8-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]carbamate?

The IUPAC name of benzyl N-[4-[8-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]carbamate (CID 164766062) is benzyl N-[4-[8-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]carbamate.

What is the SMILES notation for benzyl N-[4-[8-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]carbamate?

The canonical SMILES for benzyl N-[4-[8-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]carbamate is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nc(C34CCC(NC(=O)OCc5ccccc5)(CC3)C4)n3ccnc(N)c23)cc1.

What is the InChIKey of benzyl N-[4-[8-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]carbamate?

The InChIKey is SGVCUUWNMFMVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O4/c1-46-28-12-11-26(37)19-27(28)32(44)40-20-23-7-9-25(10-8-23)29-30-31(38)39-17-18-43(30)33(41-29)35-13-15-36(22-35,16-14-35)42-34(45)47-21-24-5-3-2-4-6-24/h2-12,17-19H,13-16,20-22H2,1H3,(H2,38,39)(H,40,44)(H,42,45).

What are the key properties of benzyl N-[4-[8-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]carbamate?

benzyl N-[4-[8-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 634.71 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[8-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 164766062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).