7-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione

C15H14FN5O2 — CID 166604514

IUPAC7-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESO=C1NC2(CCC2)C(=O)N1Cc1cn(-c2cccc(F)c2)nn1
InChIInChI=1S/C15H14FN5O2/c16-10-3-1-4-12(7-10)21-9-11(18-19-21)8-20-13(22)15(5-2-6-15)17-14(20)23/h1,3-4,7,9H,2,5-6,8H2,(H,17,23)
InChIKeyAMIVVOQNTVFWLH-UHFFFAOYSA-N
MW315.31 g/mol
LogP1.38
Rot. Bonds3

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

7-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione (PubChem CID 166604514) has the molecular formula C15H14FN5O2 and a molecular weight of 315.31 g/mol. Its IUPAC name is 7-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione.

Molecular Properties

Compound Name7-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione
PubChem CID166604514
Molecular FormulaC15H14FN5O2
Molecular Weight315.31 g/mol
Exact Mass315.11
IUPAC Name7-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESO=C1NC2(CCC2)C(=O)N1Cc1cn(-c2cccc(F)c2)nn1
InChIInChI=1S/C15H14FN5O2/c16-10-3-1-4-12(7-10)21-9-11(18-19-21)8-20-13(22)15(5-2-6-15)17-14(20)23/h1,3-4,7,9H,2,5-6,8H2,(H,17,23)
InChIKeyAMIVVOQNTVFWLH-UHFFFAOYSA-N
XLogP1.38
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(2S)-N-hydroxy-4-methyl-2-[(1-phenyltriazol-4-yl)methylcarbamoylamino]pentanamide
CID 141520770
N-[(4-ethyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 156360521
1-[[1-(4-Fluorophenyl)triazol-4-yl]methyl]-5-iodopyrimidine-2,4-dione
CID 137633667
(4R)-4-(4-{[{[(4-fluorophenyl)amino]carbonyl}(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide
CID 56750281
(4S)-4-{4-[({[(2,5-difluorophenyl)amino]carbonyl}amino)methyl]-1H-1,2,3-triazol-1-yl}-N-methyl-L-prolinamide
CID 56754220
(4R)-4-{4-[({[(2,5-difluorophenyl)amino]carbonyl}amino)methyl]-1H-1,2,3-triazol-1-yl}-N-methyl-L-prolinamide
CID 56757799
(4S)-4-{4-[({[(2,4-difluorophenyl)amino]carbonyl}amino)methyl]-1H-1,2,3-triazol-1-yl}-N-methyl-L-prolinamide
CID 56758580
(4R)-4-{4-[({[(2,4-difluorophenyl)amino]carbonyl}amino)methyl]-1H-1,2,3-triazol-1-yl}-N-methyl-L-prolinamide
CID 56760552
1-[[1-(2-Fluorophenyl)triazol-4-yl]methyl]-5-iodopyrimidine-2,4-dione
CID 137631593
5-Bromo-1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]pyrimidine-2,4-dione
CID 137633283
5-Bromo-1-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrimidine-2,4-dione
CID 137652634
(2S,3S)-N-hydroxy-3-methyl-2-[(1-phenyltriazol-4-yl)methylcarbamoylamino]pentanamide
CID 155552155

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The IUPAC name of 7-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione (CID 166604514) is 7-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione.
What is the SMILES notation for 7-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The canonical SMILES for 7-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione is O=C1NC2(CCC2)C(=O)N1Cc1cn(-c2cccc(F)c2)nn1.
What is the InChIKey of 7-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The InChIKey is AMIVVOQNTVFWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O2/c16-10-3-1-4-12(7-10)21-9-11(18-19-21)8-20-13(22)15(5-2-6-15)17-14(20)23/h1,3-4,7,9H,2,5-6,8H2,(H,17,23).
What are the key properties of 7-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
7-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione has a molecular weight of 315.31 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione is sourced from PubChem (CID 166604514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).