(8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

About (8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54667323) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is (8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name	(8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID	54667323
Molecular Formula	C27H32FN3O2
Molecular Weight	449.57 g/mol
Exact Mass	449.25
IUPAC Name	(8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILES	CC(C)NC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4F)cc3)[C@@H]2C1
InChI	InChI=1S/C27H32FN3O2/c1-19(2)29-27(33)30-15-5-6-16-31-24(17-30)26(25(31)18-32)22-13-10-20(11-14-22)9-12-21-7-3-4-8-23(21)28/h3-4,7-8,10-11,13-14,19,24-26,32H,5-6,15-18H2,1-2H3,(H,29,33)/t24-,25-,26-/m0/s1
InChIKey	QURYTNWVIZMBSW-GSDHBNRESA-N
XLogP	3.57
TPSA	55.81 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
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 (8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54667323) is (8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

What is the SMILES notation for (8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The canonical SMILES for (8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is CC(C)NC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4F)cc3)[C@@H]2C1.

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

The InChIKey is QURYTNWVIZMBSW-GSDHBNRESA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-19(2)29-27(33)30-15-5-6-16-31-24(17-30)26(25(31)18-32)22-13-10-20(11-14-22)9-12-21-7-3-4-8-23(21)28/h3-4,7-8,10-11,13-14,19,24-26,32H,5-6,15-18H2,1-2H3,(H,29,33)/t24-,25-,26-/m0/s1.

What are the key properties of (8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

(8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 449.57 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54667323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).