6-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one

C26H40FN5O3 — CID 155903618

About 6-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one

6-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one (PubChem CID 155903618) has the molecular formula C26H40FN5O3 and a molecular weight of 489.64 g/mol. Its IUPAC name is 6-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one.

Molecular Properties

• Compound Name: 6-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one
• PubChem CID: 155903618
• Molecular Formula: C26H40FN5O3
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.31
• IUPAC Name: 6-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one
• SMILES: C[C@H](CC(=O)N1CCC(O)(CN2CNC(NCCN3CC[C@H](F)C3)CC2=O)CC1)c1ccccc1
• InChI: InChI=1S/C26H40FN5O3/c1-20(21-5-3-2-4-6-21)15-24(33)31-12-8-26(35,9-13-31)18-32-19-29-23(16-25(32)34)28-10-14-30-11-7-22(27)17-30/h2-6,20,22-23,28-29,35H,7-19H2,1H3/t20-,22+,23?/m1/s1
• InChIKey: ZFOBPBRULPOQHB-PTCKQWLISA-N
• XLogP: 1.27
• TPSA: 88.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one?

The IUPAC name of 6-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one (CID 155903618) is 6-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one.

What is the SMILES notation for 6-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one?

The canonical SMILES for 6-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one is C[C@H](CC(=O)N1CCC(O)(CN2CNC(NCCN3CC[C@H](F)C3)CC2=O)CC1)c1ccccc1.

What is the InChIKey of 6-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one?

The InChIKey is ZFOBPBRULPOQHB-PTCKQWLISA-N. The full InChI is InChI=1S/C26H40FN5O3/c1-20(21-5-3-2-4-6-21)15-24(33)31-12-8-26(35,9-13-31)18-32-19-29-23(16-25(32)34)28-10-14-30-11-7-22(27)17-30/h2-6,20,22-23,28-29,35H,7-19H2,1H3/t20-,22+,23?/m1/s1.

What are the key properties of 6-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one?

6-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one has a molecular weight of 489.64 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one is sourced from PubChem (CID 155903618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).