8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H18ClF2N3O3 — CID 42109459

IUPAC8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C(c1ccc(F)cc1Cl)N1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H18ClF2N3O3/c22-17-11-15(24)5-6-16(17)18(28)26-9-7-21(8-10-26)19(29)27(20(30)25-21)12-13-1-3-14(23)4-2-13/h1-6,11H,7-10,12H2,(H,25,30)
InChIKeySCWZNPWRNBNASJ-UHFFFAOYSA-N
MW433.84 g/mol
LogP3.35
Rot. Bonds3

About 8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 42109459) has the molecular formula C21H18ClF2N3O3 and a molecular weight of 433.84 g/mol. Its IUPAC name is 8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID42109459
Molecular FormulaC21H18ClF2N3O3
Molecular Weight433.84 g/mol
Exact Mass433.10
IUPAC Name8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C(c1ccc(F)cc1Cl)N1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H18ClF2N3O3/c22-17-11-15(24)5-6-16(17)18(28)26-9-7-21(8-10-26)19(29)27(20(30)25-21)12-13-1-3-14(23)4-2-13/h1-6,11H,7-10,12H2,(H,25,30)
InChIKeySCWZNPWRNBNASJ-UHFFFAOYSA-N
XLogP3.35
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.84
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276840
3-[(4-fluorophenyl)methyl]-8-(4-methoxy-2-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276942
N-(3-chloro-4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 42109537
3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278772
8-benzoyl-3-[(4-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278820
2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione
CID 54404697
3-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276852
8-[2-(4-chlorophenyl)acetyl]-3-[(4-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278745
3-benzyl-8-(4-methoxy-2-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276943
8-benzoyl-3-[(3-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278819
3-[(4-fluorophenyl)methyl]-8-phenacyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109408
3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 87053905

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 42109459) is 8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C(c1ccc(F)cc1Cl)N1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is SCWZNPWRNBNASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O3/c22-17-11-15(24)5-6-16(17)18(28)26-9-7-21(8-10-26)19(29)27(20(30)25-21)12-13-1-3-14(23)4-2-13/h1-6,11H,7-10,12H2,(H,25,30).
What are the key properties of 8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 433.84 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 42109459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).