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

C29H33FN2O3 — CID 54666556

About (3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

(3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (PubChem CID 54666556) has the molecular formula C29H33FN2O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is (3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

Molecular Properties

• Compound Name: (3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
• PubChem CID: 54666556
• Molecular Formula: C29H33FN2O3
• Molecular Weight: 476.59 g/mol
• Exact Mass: 476.25
• IUPAC Name: (3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
• SMILES: O=C(c1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1
• InChI: InChI=1S/C29H33FN2O3/c30-24-7-5-6-23(18-24)28(34)31-16-3-4-17-32-25(19-31)27(26(32)20-33)22-10-8-21(9-11-22)12-15-29(35)13-1-2-14-29/h5-11,18,25-27,33,35H,1-4,13-14,16-17,19-20H2/t25-,26-,27-/m0/s1
• InChIKey: OEVUOILLXMHDGY-QKDODKLFSA-N
• XLogP: 3.55
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.59
LogP ≤ 5	3.55
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 (3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The IUPAC name of (3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (CID 54666556) is (3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

What is the SMILES notation for (3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The canonical SMILES for (3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is O=C(c1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1.

What is the InChIKey of (3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The InChIKey is OEVUOILLXMHDGY-QKDODKLFSA-N. The full InChI is InChI=1S/C29H33FN2O3/c30-24-7-5-6-23(18-24)28(34)31-16-3-4-17-32-25(19-31)27(26(32)20-33)22-10-8-21(9-11-22)12-15-29(35)13-1-2-14-29/h5-11,18,25-27,33,35H,1-4,13-14,16-17,19-20H2/t25-,26-,27-/m0/s1.

What are the key properties of (3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

(3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone has a molecular weight of 476.59 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is sourced from PubChem (CID 54666556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).