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

C29H35FN2O2 — CID 54668296

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

1-[2-[4-[(8R,9S,10S)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol (PubChem CID 54668296) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is 1-[2-[4-[(8R,9S,10S)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 1-[2-[4-[(8R,9S,10S)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol
• PubChem CID: 54668296
• Molecular Formula: C29H35FN2O2
• Molecular Weight: 462.61 g/mol
• Exact Mass: 462.27
• IUPAC Name: 1-[2-[4-[(8R,9S,10S)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol
• SMILES: OC[C@@H]1[C@@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@@H]2CN(Cc3ccccc3F)CCCCN12
• InChI: InChI=1S/C29H35FN2O2/c30-25-8-2-1-7-24(25)19-31-17-5-6-18-32-26(20-31)28(27(32)21-33)23-11-9-22(10-12-23)13-16-29(34)14-3-4-15-29/h1-2,7-12,26-28,33-34H,3-6,14-15,17-21H2/t26-,27+,28-/m0/s1
• InChIKey: BQHPNVKLYZZZTC-IARZGTGTSA-N
• XLogP: 3.91
• TPSA: 46.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.61
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-[(8R,9S,10S)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol (CID 54668296) is 1-[2-[4-[(8R,9S,10S)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol.

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

The canonical SMILES for 1-[2-[4-[(8R,9S,10S)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol is OC[C@@H]1[C@@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@@H]2CN(Cc3ccccc3F)CCCCN12.

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

The InChIKey is BQHPNVKLYZZZTC-IARZGTGTSA-N. The full InChI is InChI=1S/C29H35FN2O2/c30-25-8-2-1-7-24(25)19-31-17-5-6-18-32-26(20-31)28(27(32)21-33)23-11-9-22(10-12-23)13-16-29(34)14-3-4-15-29/h1-2,7-12,26-28,33-34H,3-6,14-15,17-21H2/t26-,27+,28-/m0/s1.

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

1-[2-[4-[(8R,9S,10S)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol has a molecular weight of 462.61 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(8R,9S,10S)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 54668296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).