1-(4-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

C21H18ClN3O3 — CID 666798

IUPAC1-(4-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O3/c22-14-7-9-15(10-8-14)25-19(27)21(18(26)23-20(25)28)12-13-4-1-2-5-16(13)24-11-3-6-17(21)24/h1-2,4-5,7-10,17H,3,6,11-12H2,(H,23,26,28)
InChIKeyYMLQUSULRKRLFJ-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.13
Rot. Bonds1

About 1-(4-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

1-(4-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (PubChem CID 666798) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name1-(4-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
PubChem CID666798
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name1-(4-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O3/c22-14-7-9-15(10-8-14)25-19(27)21(18(26)23-20(25)28)12-13-4-1-2-5-16(13)24-11-3-6-17(21)24/h1-2,4-5,7-10,17H,3,6,11-12H2,(H,23,26,28)
InChIKeyYMLQUSULRKRLFJ-UHFFFAOYSA-N
XLogP3.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 1-(4-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (CID 666798) is 1-(4-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.
What is the SMILES notation for 1-(4-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 1-(4-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is YMLQUSULRKRLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c22-14-7-9-15(10-8-14)25-19(27)21(18(26)23-20(25)28)12-13-4-1-2-5-16(13)24-11-3-6-17(21)24/h1-2,4-5,7-10,17H,3,6,11-12H2,(H,23,26,28).
What are the key properties of 1-(4-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
1-(4-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 395.85 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 666798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).