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

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

(4-fluorophenyl)-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (PubChem CID 54666881) has the molecular formula C27H31FN2O2 and a molecular weight of 434.56 g/mol. Its IUPAC name is (4-fluorophenyl)-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

Molecular Properties

Compound Name	(4-fluorophenyl)-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
PubChem CID	54666881
Molecular Formula	C27H31FN2O2
Molecular Weight	434.56 g/mol
Exact Mass	434.24
IUPAC Name	(4-fluorophenyl)-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILES	CC(C)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)c4ccc(F)cc4)C[C@@H]23)cc1
InChI	InChI=1S/C27H31FN2O2/c1-19(2)5-6-20-7-9-21(10-8-20)26-24-17-29(15-3-4-16-30(24)25(26)18-31)27(32)22-11-13-23(28)14-12-22/h7-14,19,24-26,31H,3-4,15-18H2,1-2H3/t24-,25-,26+/m0/s1
InChIKey	TURHTCIMXUFTTE-KKUQBAQOSA-N
XLogP	3.90
TPSA	43.78 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.56
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (4-fluorophenyl)-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (CID 54666881) is (4-fluorophenyl)-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

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

The canonical SMILES for (4-fluorophenyl)-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is CC(C)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)c4ccc(F)cc4)C[C@@H]23)cc1.

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

The InChIKey is TURHTCIMXUFTTE-KKUQBAQOSA-N. The full InChI is InChI=1S/C27H31FN2O2/c1-19(2)5-6-20-7-9-21(10-8-20)26-24-17-29(15-3-4-16-30(24)25(26)18-31)27(32)22-11-13-23(28)14-12-22/h7-14,19,24-26,31H,3-4,15-18H2,1-2H3/t24-,25-,26+/m0/s1.

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

(4-fluorophenyl)-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone has a molecular weight of 434.56 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is sourced from PubChem (CID 54666881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).