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

C20H18ClN3O3 — CID 87053918

IUPAC3-benzyl-7-(3-chlorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C(c1cccc(Cl)c1)N1CCC2(C1)NC(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C20H18ClN3O3/c21-16-8-4-7-15(11-16)17(25)23-10-9-20(13-23)18(26)24(19(27)22-20)12-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,22,27)
InChIKeyNLAOOSJWZMGBSN-UHFFFAOYSA-N
MW383.83 g/mol
LogP2.68
Rot. Bonds3

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

3-benzyl-7-(3-chlorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 87053918) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.83 g/mol. Its IUPAC name is 3-benzyl-7-(3-chlorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-benzyl-7-(3-chlorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID87053918
Molecular FormulaC20H18ClN3O3
Molecular Weight383.83 g/mol
Exact Mass383.10
IUPAC Name3-benzyl-7-(3-chlorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C(c1cccc(Cl)c1)N1CCC2(C1)NC(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C20H18ClN3O3/c21-16-8-4-7-15(11-16)17(25)23-10-9-20(13-23)18(26)24(19(27)22-20)12-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,22,27)
InChIKeyNLAOOSJWZMGBSN-UHFFFAOYSA-N
XLogP2.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 52.68
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 3-benzyl-7-(3-chlorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-benzyl-7-(3-chlorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 87053918) is 3-benzyl-7-(3-chlorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-benzyl-7-(3-chlorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-benzyl-7-(3-chlorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is O=C(c1cccc(Cl)c1)N1CCC2(C1)NC(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 3-benzyl-7-(3-chlorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is NLAOOSJWZMGBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c21-16-8-4-7-15(11-16)17(25)23-10-9-20(13-23)18(26)24(19(27)22-20)12-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,22,27).
What are the key properties of 3-benzyl-7-(3-chlorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
3-benzyl-7-(3-chlorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 383.83 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(3-chlorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 87053918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).