(3-fluorophenyl)-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

C27H31FN2O3 — CID 54668662

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

(3-fluorophenyl)-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (PubChem CID 54668662) has the molecular formula C27H31FN2O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is (3-fluorophenyl)-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

Molecular Properties

• Compound Name: (3-fluorophenyl)-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
• PubChem CID: 54668662
• Molecular Formula: C27H31FN2O3
• Molecular Weight: 450.55 g/mol
• Exact Mass: 450.23
• IUPAC Name: (3-fluorophenyl)-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
• SMILES: CC(C)(O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4cccc(F)c4)CCCCN3[C@H]2CO)cc1
• InChI: InChI=1S/C27H31FN2O3/c1-27(2,33)13-12-19-8-10-20(11-9-19)25-23-17-29(14-3-4-15-30(23)24(25)18-31)26(32)21-6-5-7-22(28)16-21/h5-11,16,23-25,31,33H,3-4,14-15,17-18H2,1-2H3/t23-,24+,25+/m1/s1
• InChIKey: YAASIVDMKFZMHQ-DSITVLBTSA-N
• XLogP: 3.01
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.55
LogP ≤ 5	3.01
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)-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The IUPAC name of (3-fluorophenyl)-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (CID 54668662) is (3-fluorophenyl)-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

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

The canonical SMILES for (3-fluorophenyl)-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is CC(C)(O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4cccc(F)c4)CCCCN3[C@H]2CO)cc1.

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

The InChIKey is YAASIVDMKFZMHQ-DSITVLBTSA-N. The full InChI is InChI=1S/C27H31FN2O3/c1-27(2,33)13-12-19-8-10-20(11-9-19)25-23-17-29(14-3-4-15-30(23)24(25)18-31)26(32)21-6-5-7-22(28)16-21/h5-11,16,23-25,31,33H,3-4,14-15,17-18H2,1-2H3/t23-,24+,25+/m1/s1.

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

(3-fluorophenyl)-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone has a molecular weight of 450.55 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluorophenyl)-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is sourced from PubChem (CID 54668662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).