2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione

C18H21FN4O3 — CID 56903187

IUPAC2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESO=C1NC(=O)C2(CC(C(=O)N3CCN(Cc4cccc(F)c4)CC3)C2)N1
InChIInChI=1S/C18H21FN4O3/c19-14-3-1-2-12(8-14)11-22-4-6-23(7-5-22)15(24)13-9-18(10-13)16(25)20-17(26)21-18/h1-3,8,13H,4-7,9-11H2,(H2,20,21,25,26)
InChIKeyTWKFBKSBSCXBEV-UHFFFAOYSA-N
MW360.39 g/mol
LogP0.46
Rot. Bonds3

About 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione

2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione (PubChem CID 56903187) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione
PubChem CID56903187
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESO=C1NC(=O)C2(CC(C(=O)N3CCN(Cc4cccc(F)c4)CC3)C2)N1
InChIInChI=1S/C18H21FN4O3/c19-14-3-1-2-12(8-14)11-22-4-6-23(7-5-22)15(24)13-9-18(10-13)16(25)20-17(26)21-18/h1-3,8,13H,4-7,9-11H2,(H2,20,21,25,26)
InChIKeyTWKFBKSBSCXBEV-UHFFFAOYSA-N
XLogP0.46
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione with MolForge

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Related Compounds

cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 20754558
[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 165417324
[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291254
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 19279228
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 46998185
(2,3-dichlorophenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291232
(1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922591
1-[2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-3-(4-methylphenyl)propan-1-one
CID 45172271
[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 155937921
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 91839385
2-(3-fluorophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 113073970

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The IUPAC name of 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione (CID 56903187) is 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The canonical SMILES for 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione is O=C1NC(=O)C2(CC(C(=O)N3CCN(Cc4cccc(F)c4)CC3)C2)N1.
What is the InChIKey of 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The InChIKey is TWKFBKSBSCXBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c19-14-3-1-2-12(8-14)11-22-4-6-23(7-5-22)15(24)13-9-18(10-13)16(25)20-17(26)21-18/h1-3,8,13H,4-7,9-11H2,(H2,20,21,25,26).
What are the key properties of 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione has a molecular weight of 360.39 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione is sourced from PubChem (CID 56903187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).