1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione

C23H23N3O3 — CID 17037322

IUPAC1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)C2(Cc3ccccc3N3CCCCCC32)C(=O)N1c1ccccc1
InChIInChI=1S/C23H23N3O3/c27-20-23(21(28)26(22(29)24-20)17-10-3-1-4-11-17)15-16-9-6-7-12-18(16)25-14-8-2-5-13-19(23)25/h1,3-4,6-7,9-12,19H,2,5,8,13-15H2,(H,24,27,29)
InChIKeyOYGSHAXVUFVUJJ-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.26
Rot. Bonds1

About 1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione

1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 17037322) has the molecular formula C23H23N3O3 and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
PubChem CID17037322
Molecular FormulaC23H23N3O3
Molecular Weight389.45 g/mol
Exact Mass389.17
IUPAC Name1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)C2(Cc3ccccc3N3CCCCCC32)C(=O)N1c1ccccc1
InChIInChI=1S/C23H23N3O3/c27-20-23(21(28)26(22(29)24-20)17-10-3-1-4-11-17)15-16-9-6-7-12-18(16)25-14-8-2-5-13-19(23)25/h1,3-4,6-7,9-12,19H,2,5,8,13-15H2,(H,24,27,29)
InChIKeyOYGSHAXVUFVUJJ-UHFFFAOYSA-N
XLogP3.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione (CID 17037322) is 1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione.
What is the SMILES notation for 1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione is O=C1NC(=O)C2(Cc3ccccc3N3CCCCCC32)C(=O)N1c1ccccc1.
What is the InChIKey of 1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is OYGSHAXVUFVUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c27-20-23(21(28)26(22(29)24-20)17-10-3-1-4-11-17)15-16-9-6-7-12-18(16)25-14-8-2-5-13-19(23)25/h1,3-4,6-7,9-12,19H,2,5,8,13-15H2,(H,24,27,29).
What are the key properties of 1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione?
1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 389.45 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 17037322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).