7-(3-chlorobenzoyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C20H17Cl2N3O3 — CID 87053908

IUPAC7-(3-chlorobenzoyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C(c1cccc(Cl)c1)N1CCC2(C1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C20H17Cl2N3O3/c21-15-6-4-13(5-7-15)11-25-18(27)20(23-19(25)28)8-9-24(12-20)17(26)14-2-1-3-16(22)10-14/h1-7,10H,8-9,11-12H2,(H,23,28)
InChIKeyVWVMLLITISCPJS-UHFFFAOYSA-N
MW418.28 g/mol
LogP3.33
Rot. Bonds3

About 7-(3-chlorobenzoyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-(3-chlorobenzoyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 87053908) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is 7-(3-chlorobenzoyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-(3-chlorobenzoyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID87053908
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name7-(3-chlorobenzoyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C(c1cccc(Cl)c1)N1CCC2(C1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C20H17Cl2N3O3/c21-15-6-4-13(5-7-15)11-25-18(27)20(23-19(25)28)8-9-24(12-20)17(26)14-2-1-3-16(22)10-14/h1-7,10H,8-9,11-12H2,(H,23,28)
InChIKeyVWVMLLITISCPJS-UHFFFAOYSA-N
XLogP3.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorobenzoyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-(3-chlorobenzoyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 87053908) is 7-(3-chlorobenzoyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-(3-chlorobenzoyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-(3-chlorobenzoyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is O=C(c1cccc(Cl)c1)N1CCC2(C1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O.
What is the InChIKey of 7-(3-chlorobenzoyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is VWVMLLITISCPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c21-15-6-4-13(5-7-15)11-25-18(27)20(23-19(25)28)8-9-24(12-20)17(26)14-2-1-3-16(22)10-14/h1-7,10H,8-9,11-12H2,(H,23,28).
What are the key properties of 7-(3-chlorobenzoyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-(3-chlorobenzoyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 418.28 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorobenzoyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 87053908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).