(2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one

C23H27FN3O3+ — CID 7085352

IUPAC(2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESC[C@@H]1CCO[C@@]2(O1)C(=O)N(C[NH+]1CCN(c3ccccc3F)CC1)c1ccccc12
InChIInChI=1S/C23H26FN3O3/c1-17-10-15-29-23(30-17)18-6-2-4-8-20(18)27(22(23)28)16-25-11-13-26(14-12-25)21-9-5-3-7-19(21)24/h2-9,17H,10-16H2,1H3/p+1/t17-,23+/m1/s1
InChIKeyLBQXLIVUYMIKEB-HXOBKFHXSA-O
MW412.49 g/mol
LogP1.51
Rot. Bonds3

About (2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one

(2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 7085352) has the molecular formula C23H27FN3O3+ and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID7085352
Molecular FormulaC23H27FN3O3+
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name(2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESC[C@@H]1CCO[C@@]2(O1)C(=O)N(C[NH+]1CCN(c3ccccc3F)CC1)c1ccccc12
InChIInChI=1S/C23H26FN3O3/c1-17-10-15-29-23(30-17)18-6-2-4-8-20(18)27(22(23)28)16-25-11-13-26(14-12-25)21-9-5-3-7-19(21)24/h2-9,17H,10-16H2,1H3/p+1/t17-,23+/m1/s1
InChIKeyLBQXLIVUYMIKEB-HXOBKFHXSA-O
XLogP1.51
TPSA46.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of (2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 7085352) is (2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for (2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for (2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one is C[C@@H]1CCO[C@@]2(O1)C(=O)N(C[NH+]1CCN(c3ccccc3F)CC1)c1ccccc12.
What is the InChIKey of (2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is LBQXLIVUYMIKEB-HXOBKFHXSA-O. The full InChI is InChI=1S/C23H26FN3O3/c1-17-10-15-29-23(30-17)18-6-2-4-8-20(18)27(22(23)28)16-25-11-13-26(14-12-25)21-9-5-3-7-19(21)24/h2-9,17H,10-16H2,1H3/p+1/t17-,23+/m1/s1.
What are the key properties of (2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
(2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 412.49 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 7085352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).