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

C21H18FN3O3 — CID 7678416

IUPAC(3'aR,5S)-1-(4-fluorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)[C@@]2(Cc3ccccc3N3CCC[C@@H]32)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O3/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)/t17-,21+/m1/s1
InChIKeySSWBPOGUYBIMJC-UTKZUKDTSA-N
MW379.39 g/mol
LogP2.62
Rot. Bonds1

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

(3'aR,5S)-1-(4-fluorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (PubChem CID 7678416) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is (3'aR,5S)-1-(4-fluorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name(3'aR,5S)-1-(4-fluorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
PubChem CID7678416
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name(3'aR,5S)-1-(4-fluorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)[C@@]2(Cc3ccccc3N3CCC[C@@H]32)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O3/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)/t17-,21+/m1/s1
InChIKeySSWBPOGUYBIMJC-UTKZUKDTSA-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'}

Analyze (3'aR,5S)-1-(4-fluorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione with MolForge

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Related Compounds

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
(4'aS,5R)-1-(4-fluorophenyl)-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 7678255
(3'aR)-spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 2037810
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
1-(4-chlorophenyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4890791
(4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 124818668
spiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 11380195
(5S,6'aS)-3'-nitro-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 100890441
3'-benzyl-1-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4898529
(3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 7678233
(4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11921548
(5S,6'aS)-1-cyclopropyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione
CID 41026669

Frequently Asked Questions

What is the IUPAC name of (3'aR,5S)-1-(4-fluorophenyl)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 (3'aR,5S)-1-(4-fluorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (CID 7678416) is (3'aR,5S)-1-(4-fluorophenyl)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 (3'aR,5S)-1-(4-fluorophenyl)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 (3'aR,5S)-1-(4-fluorophenyl)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)[C@@]2(Cc3ccccc3N3CCC[C@@H]32)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (3'aR,5S)-1-(4-fluorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is SSWBPOGUYBIMJC-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H18FN3O3/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)/t17-,21+/m1/s1.
What are the key properties of (3'aR,5S)-1-(4-fluorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
(3'aR,5S)-1-(4-fluorophenyl)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 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 (3'aR,5S)-1-(4-fluorophenyl)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 7678416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).