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

C21H19ClFN3O3 — CID 83278772

IUPAC3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C21H19ClFN3O3/c22-16-12-15(6-7-17(16)23)18(27)25-10-8-21(9-11-25)19(28)26(20(29)24-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,24,29)
InChIKeyUAVQKLDFMPBRFB-UHFFFAOYSA-N
MW415.85 g/mol
LogP3.21
Rot. Bonds3

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

3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 83278772) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is 3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID83278772
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C21H19ClFN3O3/c22-16-12-15(6-7-17(16)23)18(27)25-10-8-21(9-11-25)19(28)26(20(29)24-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,24,29)
InChIKeyUAVQKLDFMPBRFB-UHFFFAOYSA-N
XLogP3.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 53.21
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-benzoyl-3-[(4-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278820
3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83275372
8-benzoyl-3-[(3-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278819
3-benzyl-8-(4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16812524
3-benzyl-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278770
N-(3-chloro-4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 42109537
8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109459
3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83277512
3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109483
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891
3-benzyl-8-(4-methoxy-2-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276943
8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276840

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 83278772) is 3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C(c1ccc(F)c(Cl)c1)N1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is UAVQKLDFMPBRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c22-16-12-15(6-7-17(16)23)18(27)25-10-8-21(9-11-25)19(28)26(20(29)24-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,24,29).
What are the key properties of 3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 415.85 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 83278772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).