6-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-8H-imidazo[1,2-c]pyrimidine-5,7-dione;phenyl N-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenoxycarbonylcarbamate

C54H60F2N6O8 — CID 158113007

About 6-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-8H-imidazo[1,2-c]pyrimidine-5,7-dione;phenyl N-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenoxycarbonylcarbamate

6-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-8H-imidazo[1,2-c]pyrimidine-5,7-dione;phenyl N-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenoxycarbonylcarbamate (PubChem CID 158113007) has the molecular formula C54H60F2N6O8 and a molecular weight of 959.10 g/mol. Its IUPAC name is 6-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-8H-imidazo[1,2-c]pyrimidine-5,7-dione;phenyl N-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenoxycarbonylcarbamate.

Molecular Properties

• Compound Name: 6-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-8H-imidazo[1,2-c]pyrimidine-5,7-dione;phenyl N-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenoxycarbonylcarbamate
• PubChem CID: 158113007
• Molecular Formula: C54H60F2N6O8
• Molecular Weight: 959.10 g/mol
• Exact Mass: 958.44
• IUPAC Name: 6-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-8H-imidazo[1,2-c]pyrimidine-5,7-dione;phenyl N-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenoxycarbonylcarbamate
• SMILES: O=C(Oc1ccccc1)N(CCCN1C2CCC1CC(OCc1ccccc1F)C2)C(=O)Oc1ccccc1.O=C1Cc2nccn2C(=O)N1CCCN1C2CCC1CC(OCc1ccccc1F)C2
• InChI: InChI=1S/C31H33FN2O5.C23H27FN4O3/c32-29-15-8-7-10-23(29)22-37-28-20-24-16-17-25(21-28)33(24)18-9-19-34(30(35)38-26-11-3-1-4-12-26)31(36)39-27-13-5-2-6-14-27;24-20-5-2-1-4-16(20)15-31-19-12-17-6-7-18(13-19)26(17)9-3-10-28-22(29)14-21-25-8-11-27(21)23(28)30/h1-8,10-15,24-25,28H,9,16-22H2;1-2,4-5,8,11,17-19H,3,6-7,9-10,12-15H2
• InChIKey: FQQYYBPSKVMHGK-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 135.98 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.10
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-8H-imidazo[1,2-c]pyrimidine-5,7-dione;phenyl N-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenoxycarbonylcarbamate?

The IUPAC name of 6-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-8H-imidazo[1,2-c]pyrimidine-5,7-dione;phenyl N-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenoxycarbonylcarbamate (CID 158113007) is 6-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-8H-imidazo[1,2-c]pyrimidine-5,7-dione;phenyl N-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenoxycarbonylcarbamate.

What is the SMILES notation for 6-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-8H-imidazo[1,2-c]pyrimidine-5,7-dione;phenyl N-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenoxycarbonylcarbamate?

The canonical SMILES for 6-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-8H-imidazo[1,2-c]pyrimidine-5,7-dione;phenyl N-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenoxycarbonylcarbamate is O=C(Oc1ccccc1)N(CCCN1C2CCC1CC(OCc1ccccc1F)C2)C(=O)Oc1ccccc1.O=C1Cc2nccn2C(=O)N1CCCN1C2CCC1CC(OCc1ccccc1F)C2.

What is the InChIKey of 6-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-8H-imidazo[1,2-c]pyrimidine-5,7-dione;phenyl N-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenoxycarbonylcarbamate?

The InChIKey is FQQYYBPSKVMHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O5.C23H27FN4O3/c32-29-15-8-7-10-23(29)22-37-28-20-24-16-17-25(21-28)33(24)18-9-19-34(30(35)38-26-11-3-1-4-12-26)31(36)39-27-13-5-2-6-14-27;24-20-5-2-1-4-16(20)15-31-19-12-17-6-7-18(13-19)26(17)9-3-10-28-22(29)14-21-25-8-11-27(21)23(28)30/h1-8,10-15,24-25,28H,9,16-22H2;1-2,4-5,8,11,17-19H,3,6-7,9-10,12-15H2.

What are the key properties of 6-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-8H-imidazo[1,2-c]pyrimidine-5,7-dione;phenyl N-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenoxycarbonylcarbamate?

6-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-8H-imidazo[1,2-c]pyrimidine-5,7-dione;phenyl N-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenoxycarbonylcarbamate has a molecular weight of 959.10 g/mol, XLogP of 9.41, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-8H-imidazo[1,2-c]pyrimidine-5,7-dione;phenyl N-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenoxycarbonylcarbamate is sourced from PubChem (CID 158113007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).