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

C21H18ClN3O3 — CID 666818

IUPAC1-(3-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)N1c1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3O3/c22-14-6-3-7-15(11-14)25-19(27)21(18(26)23-20(25)28)12-13-5-1-2-8-16(13)24-10-4-9-17(21)24/h1-3,5-8,11,17H,4,9-10,12H2,(H,23,26,28)
InChIKeyFDGFVGHNZNBHDH-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.13
Rot. Bonds1

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

1-(3-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (PubChem CID 666818) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 1-(3-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-(3-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
PubChem CID666818
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name1-(3-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)N1c1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3O3/c22-14-6-3-7-15(11-14)25-19(27)21(18(26)23-20(25)28)12-13-5-1-2-8-16(13)24-10-4-9-17(21)24/h1-3,5-8,11,17H,4,9-10,12H2,(H,23,26,28)
InChIKeyFDGFVGHNZNBHDH-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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Related Compounds

[(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 162643927
1-phenyl-2',3',3a',5'-tetrahydro-1H,1'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-2,4,6(3H)-trione
CID 666702
1-(4-methylphenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 667155
2-chloro-N-(1,3-dimethyl-2,4,6-trioxo-1,1',2',3,3',3a',4,6-octahydro-2H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinolin]-7'-yl)benzamide
CID 4901914
1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 4890509
2-[4-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 131954081
1',6'-dimethyl-1-(2-methylphenyl)-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(1H,3H)-trione
CID 666205
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
1-benzyl-2-hydroxy-1',2',3',3a'-tetrahydro-4H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-4,6(1H)-dione
CID 666854
2,6-dihydroxy-1',2',3',3a'-tetrahydro-4H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinolin]-4-one
CID 4885954
2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 131954128
Sdccgsbi-0662720.P001
CID 134791382

Frequently Asked Questions

What is the IUPAC name of 1-(3-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-(3-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (CID 666818) is 1-(3-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-(3-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-(3-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)N1c1cccc(Cl)c1.
What is the InChIKey of 1-(3-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 FDGFVGHNZNBHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c22-14-6-3-7-15(11-14)25-19(27)21(18(26)23-20(25)28)12-13-5-1-2-8-16(13)24-10-4-9-17(21)24/h1-3,5-8,11,17H,4,9-10,12H2,(H,23,26,28).
What are the key properties of 1-(3-chlorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
1-(3-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-(3-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 666818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).