4-(8-oxo-3,9-dihydro-2H-purin-7-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide

C25H30F3N7O3 — CID 71028418

About 4-(8-oxo-3,9-dihydro-2H-purin-7-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide

4-(8-oxo-3,9-dihydro-2H-purin-7-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide (PubChem CID 71028418) has the molecular formula C25H30F3N7O3 and a molecular weight of 533.56 g/mol. Its IUPAC name is 4-(8-oxo-3,9-dihydro-2H-purin-7-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(8-oxo-3,9-dihydro-2H-purin-7-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
• PubChem CID: 71028418
• Molecular Formula: C25H30F3N7O3
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.24
• IUPAC Name: 4-(8-oxo-3,9-dihydro-2H-purin-7-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
• SMILES: O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c3c([nH]c2=O)NCN=C3)CC1
• InChI: InChI=1S/C25H30F3N7O3/c26-25(27,28)14-34-13-17(16-4-2-1-3-5-16)6-7-19(22(34)36)31-23(37)33-10-8-18(9-11-33)35-20-12-29-15-30-21(20)32-24(35)38/h1-5,12,17-19,30H,6-11,13-15H2,(H,31,37)(H,32,38)/t17-,19-/m1/s1
• InChIKey: QSOLIMJSYSEKQZ-IEBWSBKVSA-N
• XLogP: 2.66
• TPSA: 114.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(8-oxo-3,9-dihydro-2H-purin-7-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide?

The IUPAC name of 4-(8-oxo-3,9-dihydro-2H-purin-7-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide (CID 71028418) is 4-(8-oxo-3,9-dihydro-2H-purin-7-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide.

What is the SMILES notation for 4-(8-oxo-3,9-dihydro-2H-purin-7-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide?

The canonical SMILES for 4-(8-oxo-3,9-dihydro-2H-purin-7-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide is O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c3c([nH]c2=O)NCN=C3)CC1.

What is the InChIKey of 4-(8-oxo-3,9-dihydro-2H-purin-7-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide?

The InChIKey is QSOLIMJSYSEKQZ-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H30F3N7O3/c26-25(27,28)14-34-13-17(16-4-2-1-3-5-16)6-7-19(22(34)36)31-23(37)33-10-8-18(9-11-33)35-20-12-29-15-30-21(20)32-24(35)38/h1-5,12,17-19,30H,6-11,13-15H2,(H,31,37)(H,32,38)/t17-,19-/m1/s1.

What are the key properties of 4-(8-oxo-3,9-dihydro-2H-purin-7-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide?

4-(8-oxo-3,9-dihydro-2H-purin-7-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-oxo-3,9-dihydro-2H-purin-7-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 71028418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).