3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C15H17ClFN3O2 — CID 70748418

IUPAC3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(Cl)c(CN2C(=O)NC3(CCNCC3)C2=O)c1F
InChIInChI=1S/C15H17ClFN3O2/c1-9-2-3-11(16)10(12(9)17)8-20-13(21)15(19-14(20)22)4-6-18-7-5-15/h2-3,18H,4-8H2,1H3,(H,19,22)
InChIKeyXKCSJXKSYKDGGQ-UHFFFAOYSA-N
MW325.77 g/mol
LogP1.96
Rot. Bonds2

About 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 70748418) has the molecular formula C15H17ClFN3O2 and a molecular weight of 325.77 g/mol. Its IUPAC name is 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID70748418
Molecular FormulaC15H17ClFN3O2
Molecular Weight325.77 g/mol
Exact Mass325.10
IUPAC Name3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(Cl)c(CN2C(=O)NC3(CCNCC3)C2=O)c1F
InChIInChI=1S/C15H17ClFN3O2/c1-9-2-3-11(16)10(12(9)17)8-20-13(21)15(19-14(20)22)4-6-18-7-5-15/h2-3,18H,4-8H2,1H3,(H,19,22)
InChIKeyXKCSJXKSYKDGGQ-UHFFFAOYSA-N
XLogP1.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4280918
3-[(4-fluorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 75356044
3-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 68626194
3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 62850737
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70782918
3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 112774081
3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4810094
1-[(5-chloro-2-fluorophenyl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one
CID 70712830
3-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 62849667
3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 62849845
3-[(3,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane
CID 143811885
3-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70742151

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 70748418) is 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1ccc(Cl)c(CN2C(=O)NC3(CCNCC3)C2=O)c1F.
What is the InChIKey of 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is XKCSJXKSYKDGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O2/c1-9-2-3-11(16)10(12(9)17)8-20-13(21)15(19-14(20)22)4-6-18-7-5-15/h2-3,18H,4-8H2,1H3,(H,19,22).
What are the key properties of 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 325.77 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 70748418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).