(3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione

C15H14FNO3 — CID 7679309

IUPAC(3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione
SMILESO=C1COC(=O)[C@]12Cc1cccc(F)c1N1CCC[C@@H]12
InChIInChI=1S/C15H14FNO3/c16-10-4-1-3-9-7-15(12(18)8-20-14(15)19)11-5-2-6-17(11)13(9)10/h1,3-4,11H,2,5-8H2/t11-,15+/m1/s1
InChIKeyXISBXZCNBXWLMM-ABAIWWIYSA-N
MW275.28 g/mol
LogP1.46
Rot. Bonds

About (3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione

(3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione (PubChem CID 7679309) has the molecular formula C15H14FNO3 and a molecular weight of 275.28 g/mol. Its IUPAC name is (3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione.

Molecular Properties

Compound Name(3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione
PubChem CID7679309
Molecular FormulaC15H14FNO3
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Name(3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione
SMILESO=C1COC(=O)[C@]12Cc1cccc(F)c1N1CCC[C@@H]12
InChIInChI=1S/C15H14FNO3/c16-10-4-1-3-9-7-15(12(18)8-20-14(15)19)11-5-2-6-17(11)13(9)10/h1,3-4,11H,2,5-8H2/t11-,15+/m1/s1
InChIKeyXISBXZCNBXWLMM-ABAIWWIYSA-N
XLogP1.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(6'aR)-1'-fluoro-1,3-dimethylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 7679176
(4aR,5R)-10-fluoro-1'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 92823765
(3S,4aS,5R)-10-fluoro-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 124811215
spiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 11380195
(4'aS,5S)-10'-fluoro-1,3'-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 92823782
(3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 7678233
(4'aS,5R)-10'-fluoro-1-methyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 92823779
(4'aS,5S)-10'-fluoro-1-methyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 92823778
10'-fluoro-1-(4-methoxyphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 17037274
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione?
The IUPAC name of (3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione (CID 7679309) is (3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione.
What is the SMILES notation for (3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione?
The canonical SMILES for (3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione is O=C1COC(=O)[C@]12Cc1cccc(F)c1N1CCC[C@@H]12.
What is the InChIKey of (3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione?
The InChIKey is XISBXZCNBXWLMM-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H14FNO3/c16-10-4-1-3-9-7-15(12(18)8-20-14(15)19)11-5-2-6-17(11)13(9)10/h1,3-4,11H,2,5-8H2/t11-,15+/m1/s1.
What are the key properties of (3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione?
(3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione has a molecular weight of 275.28 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione is sourced from PubChem (CID 7679309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).