(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

C19H22FN3O3 — CID 7679176

IUPAC(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
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cccc(F)c3N3CCCCC[C@@H]32)C1=O
InChIInChI=1S/C19H22FN3O3/c1-21-16(24)19(17(25)22(2)18(21)26)11-12-7-6-8-13(20)15(12)23-10-5-3-4-9-14(19)23/h6-8,14H,3-5,9-11H2,1-2H3/t14-/m1/s1
InChIKeyNRAHLKOHGLFPCR-CQSZACIVSA-N
MW359.40 g/mol
LogP2.17
Rot. Bonds

About (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

(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 (PubChem CID 7679176) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7679176
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name(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
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cccc(F)c3N3CCCCC[C@@H]32)C1=O
InChIInChI=1S/C19H22FN3O3/c1-21-16(24)19(17(25)22(2)18(21)26)11-12-7-6-8-13(20)15(12)23-10-5-3-4-9-14(19)23/h6-8,14H,3-5,9-11H2,1-2H3/t14-/m1/s1
InChIKeyNRAHLKOHGLFPCR-CQSZACIVSA-N
XLogP2.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7556321
(3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione
CID 7679309
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
(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
(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
(1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione
CID 124771060
1,3-dimethylspiro[1,3-diazinane-5,8'-8a,9,10,11-tetrahydro-7H-chromeno[4,3-e]indolizine]-2,4,6,6'-tetrone
CID 102218625
(3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde
CID 41025454
1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone
CID 4889019
(3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 40986152

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)N(C)C(=O)C2(Cc3cccc(F)c3N3CCCCC[C@@H]32)C1=O.
What is the InChIKey of (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?
The InChIKey is NRAHLKOHGLFPCR-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-21-16(24)19(17(25)22(2)18(21)26)11-12-7-6-8-13(20)15(12)23-10-5-3-4-9-14(19)23/h6-8,14H,3-5,9-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 359.40 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7679176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).