9'-fluoro-1-phenylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

C21H18FN3O3 — CID 17037319

IUPAC9'-fluoro-1-phenylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)C2(Cc3cccc(F)c3N3CCCC32)C(=O)N1c1ccccc1
InChIInChI=1S/C21H18FN3O3/c22-15-9-4-6-13-12-21(16-10-5-11-24(16)17(13)15)18(26)23-20(28)25(19(21)27)14-7-2-1-3-8-14/h1-4,6-9,16H,5,10-12H2,(H,23,26,28)
InChIKeyVGPPNMJOTXACEX-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.62
Rot. Bonds1

About 9'-fluoro-1-phenylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

9'-fluoro-1-phenylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (PubChem CID 17037319) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 9'-fluoro-1-phenylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name9'-fluoro-1-phenylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
PubChem CID17037319
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name9'-fluoro-1-phenylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)C2(Cc3cccc(F)c3N3CCCC32)C(=O)N1c1ccccc1
InChIInChI=1S/C21H18FN3O3/c22-15-9-4-6-13-12-21(16-10-5-11-24(16)17(13)15)18(26)23-20(28)25(19(21)27)14-7-2-1-3-8-14/h1-4,6-9,16H,5,10-12H2,(H,23,26,28)
InChIKeyVGPPNMJOTXACEX-UHFFFAOYSA-N
XLogP2.62
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.62
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

1-(3,4-Dimethylphenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 665424
1',6'-dimethyl-1-(m-tolyl)-2',4'-dihydro-1H,1'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(3H)-trione
CID 665844
Melodinine E
CID 44626860
2-[4-[4-(5-fluoro-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 131954103
IspH inhibitor, 9
CID 4971547
6-hydroxy-1',6'-dimethyl-3-(propan-2-yl)-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4(3H)-dione
CID 665969
1-(2,3-Dimethylphenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 666408
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
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)acetamide
CID 666750
1-(3-chlorophenyl)-2-hydroxy-1',2',3',3a'-tetrahydro-4H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-4,6(1H)-dione
CID 666818
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
1-(2,5-Dimethylphenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 667312

Frequently Asked Questions

What is the IUPAC name of 9'-fluoro-1-phenylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 9'-fluoro-1-phenylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (CID 17037319) is 9'-fluoro-1-phenylspiro[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 9'-fluoro-1-phenylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 9'-fluoro-1-phenylspiro[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(Cc3cccc(F)c3N3CCCC32)C(=O)N1c1ccccc1.
What is the InChIKey of 9'-fluoro-1-phenylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is VGPPNMJOTXACEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c22-15-9-4-6-13-12-21(16-10-5-11-24(16)17(13)15)18(26)23-20(28)25(19(21)27)14-7-2-1-3-8-14/h1-4,6-9,16H,5,10-12H2,(H,23,26,28).
What are the key properties of 9'-fluoro-1-phenylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
9'-fluoro-1-phenylspiro[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 379.39 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-fluoro-1-phenylspiro[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 17037319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).