1-[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one

C26H29FN2O2 — CID 54667654

About 1-[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one

1-[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one (PubChem CID 54667654) has the molecular formula C26H29FN2O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one
• PubChem CID: 54667654
• Molecular Formula: C26H29FN2O2
• Molecular Weight: 420.53 g/mol
• Exact Mass: 420.22
• IUPAC Name: 1-[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one
• SMILES: CCC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3F)cc1)[C@@H]2CO
• InChI: InChI=1S/C26H29FN2O2/c1-2-25(31)28-15-5-6-16-29-23(17-28)26(24(29)18-30)21-13-10-19(11-14-21)9-12-20-7-3-4-8-22(20)27/h3-4,7-8,10-11,13-14,23-24,26,30H,2,5-6,15-18H2,1H3/t23-,24+,26-/m1/s1
• InChIKey: QSYTZZNENPDIEE-RMTZWNOUSA-N
• XLogP: 3.39
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.53
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one?

The IUPAC name of 1-[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one (CID 54667654) is 1-[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one.

What is the SMILES notation for 1-[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one?

The canonical SMILES for 1-[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one is CCC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3F)cc1)[C@@H]2CO.

What is the InChIKey of 1-[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one?

The InChIKey is QSYTZZNENPDIEE-RMTZWNOUSA-N. The full InChI is InChI=1S/C26H29FN2O2/c1-2-25(31)28-15-5-6-16-29-23(17-28)26(24(29)18-30)21-13-10-19(11-14-21)9-12-20-7-3-4-8-22(20)27/h3-4,7-8,10-11,13-14,23-24,26,30H,2,5-6,15-18H2,1H3/t23-,24+,26-/m1/s1.

What are the key properties of 1-[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one?

1-[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one has a molecular weight of 420.53 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one is sourced from PubChem (CID 54667654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).