(2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene

About (2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene

(2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene (PubChem CID 155149063) has the molecular formula C26H27FN2O3S and a molecular weight of 466.58 g/mol. Its IUPAC name is (2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene.

Molecular Properties

Compound Name	(2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
PubChem CID	155149063
Molecular Formula	C26H27FN2O3S
Molecular Weight	466.58 g/mol
Exact Mass	466.17
IUPAC Name	(2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
SMILES	Cc1cc(OCCCS(C)=O)ncc1-c1ccc(F)c(COc2cc3c(cn2)[C@@H]2CC2C3)c1
InChI	InChI=1S/C26H27FN2O3S/c1-16-8-25(31-6-3-7-33(2)30)28-13-22(16)17-4-5-24(27)20(9-17)15-32-26-12-19-10-18-11-21(18)23(19)14-29-26/h4-5,8-9,12-14,18,21H,3,6-7,10-11,15H2,1-2H3/t18?,21-,33?/m1/s1
InChIKey	OUTUPWFNZNWXAM-JMDYXNPUSA-N
XLogP	4.98
TPSA	61.31 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?

The IUPAC name of (2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene (CID 155149063) is (2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene.

What is the SMILES notation for (2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?

The canonical SMILES for (2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene is Cc1cc(OCCCS(C)=O)ncc1-c1ccc(F)c(COc2cc3c(cn2)[C@@H]2CC2C3)c1.

What is the InChIKey of (2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?

The InChIKey is OUTUPWFNZNWXAM-JMDYXNPUSA-N. The full InChI is InChI=1S/C26H27FN2O3S/c1-16-8-25(31-6-3-7-33(2)30)28-13-22(16)17-4-5-24(27)20(9-17)15-32-26-12-19-10-18-11-21(18)23(19)14-29-26/h4-5,8-9,12-14,18,21H,3,6-7,10-11,15H2,1-2H3/t18?,21-,33?/m1/s1.

What are the key properties of (2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?

(2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene has a molecular weight of 466.58 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene is sourced from PubChem (CID 155149063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).