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

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

1-[(8S,9S,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one (PubChem CID 54667652) has the molecular formula C26H29FN2O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-[(8S,9S,10S)-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,9S,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one
PubChem CID	54667652
Molecular Formula	C26H29FN2O2
Molecular Weight	420.53 g/mol
Exact Mass	420.22
IUPAC Name	1-[(8S,9S,10S)-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](CO)[C@@H](c3ccc(C#Cc4ccccc4F)cc3)[C@H]2C1
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-MZKUHISZSA-N
XLogP	3.39
TPSA	43.78 Å²
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10S)-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,9S,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one (CID 54667652) is 1-[(8S,9S,10S)-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,9S,10S)-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,9S,10S)-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](CO)[C@@H](c3ccc(C#Cc4ccccc4F)cc3)[C@H]2C1.

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

1-[(8S,9S,10S)-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,9S,10S)-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 54667652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).