3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione

C21H20ClN3O3 — CID 87053905

IUPAC3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESO=C(c1ccccc1Cl)N1CCCC2(C1)NC(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C21H20ClN3O3/c22-17-10-5-4-9-16(17)18(26)24-12-6-11-21(14-24)19(27)25(20(28)23-21)13-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2,(H,23,28)
InChIKeyWKAZALAHDOFAGZ-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.07
Rot. Bonds3

About 3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione

3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 87053905) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione
PubChem CID87053905
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESO=C(c1ccccc1Cl)N1CCCC2(C1)NC(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C21H20ClN3O3/c22-17-10-5-4-9-16(17)18(26)24-12-6-11-21(14-24)19(27)25(20(28)23-21)13-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2,(H,23,28)
InChIKeyWKAZALAHDOFAGZ-UHFFFAOYSA-N
XLogP3.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.07
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

9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 87053857
8-benzoyl-3-[(4-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278820
8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109459
3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278772
8-benzoyl-3-[(3-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278819
3-benzyl-8-(4-methoxy-2-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276943
3-benzyl-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278770
3-[(4-phenylphenyl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4825856
8-[2-(2-chlorophenyl)acetyl]-3-[(3-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278754
3-benzyl-8-(4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16812524
3-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid
CID 175842980
8-[2-(2-chlorophenyl)acetyl]-3-[(2-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278758

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 87053905) is 3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione is O=C(c1ccccc1Cl)N1CCCC2(C1)NC(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is WKAZALAHDOFAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-17-10-5-4-9-16(17)18(26)24-12-6-11-21(14-24)19(27)25(20(28)23-21)13-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2,(H,23,28).
What are the key properties of 3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione?
3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 397.86 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 87053905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).