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

C23H26FN3O3 — CID 7119312

IUPAC(2S,4R)-1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESC[C@@H]1CCO[C@@]2(O1)C(=O)N(CN1CCN(c3ccc(F)cc3)CC1)c1ccccc12
InChIInChI=1S/C23H26FN3O3/c1-17-10-15-29-23(30-17)20-4-2-3-5-21(20)27(22(23)28)16-25-11-13-26(14-12-25)19-8-6-18(24)7-9-19/h2-9,17H,10-16H2,1H3/t17-,23+/m1/s1
InChIKeyNIGQWZALBHIYLH-HXOBKFHXSA-N
MW411.48 g/mol
LogP2.93
Rot. Bonds3

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

(2S,4R)-1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 7119312) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is (2S,4R)-1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S,4R)-1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID7119312
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name(2S,4R)-1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESC[C@@H]1CCO[C@@]2(O1)C(=O)N(CN1CCN(c3ccc(F)cc3)CC1)c1ccccc12
InChIInChI=1S/C23H26FN3O3/c1-17-10-15-29-23(30-17)20-4-2-3-5-21(20)27(22(23)28)16-25-11-13-26(14-12-25)19-8-6-18(24)7-9-19/h2-9,17H,10-16H2,1H3/t17-,23+/m1/s1
InChIKeyNIGQWZALBHIYLH-HXOBKFHXSA-N
XLogP2.93
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 17380268
(2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 7085352
1'-(morpholin-4-ylmethyl)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-indole]-2'-one
CID 4187230
4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 3534895
(2R,4S)-4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 1285524
1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 92695816
1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one
CID 17138660
1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]spiro[fluorene-9,3'-pyrrolidine]-2',5'-dione
CID 3644671
5-ethyl-5-methyl-1'-(morpholin-4-ylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 5036312
1,1'''-bis[(3-methylpiperidin-1-yl)methyl]trispiro[indole-3,2'-[1,3]dioxane-5',5''-[1,3]dioxane-2'',3'''-indole]-2,2'''(1H,1'''H)-dione
CID 3954470
1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
CID 2001450
ethyl 1-[[(2R,5S)-3-(4-fluorophenyl)-5-methyl-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]piperidine-4-carboxylate
CID 1281809

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of (2S,4R)-1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 7119312) is (2S,4R)-1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for (2S,4R)-1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for (2S,4R)-1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one is C[C@@H]1CCO[C@@]2(O1)C(=O)N(CN1CCN(c3ccc(F)cc3)CC1)c1ccccc12.
What is the InChIKey of (2S,4R)-1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is NIGQWZALBHIYLH-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-17-10-15-29-23(30-17)20-4-2-3-5-21(20)27(22(23)28)16-25-11-13-26(14-12-25)19-8-6-18(24)7-9-19/h2-9,17H,10-16H2,1H3/t17-,23+/m1/s1.
What are the key properties of (2S,4R)-1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
(2S,4R)-1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 411.48 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 7119312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).