(2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

C19H22FN3O3 — CID 124528227

IUPAC(2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESC[C@@H]1C[C@H](C)[C@@H]2N(C1)c1c(F)cccc1C[C@]21C(=O)NC(=O)N(C)C1=O
InChIInChI=1S/C19H22FN3O3/c1-10-7-11(2)15-19(16(24)21-18(26)22(3)17(19)25)8-12-5-4-6-13(20)14(12)23(15)9-10/h4-6,10-11,15H,7-9H2,1-3H3,(H,21,24,26)/t10-,11+,15+,19-/m1/s1
InChIKeyJSTMVLHPSFGDCC-PDMXGENHSA-N
MW359.40 g/mol
LogP1.93
Rot. Bonds

About (2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

(2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 124528227) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is (2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.

Molecular Properties

Compound Name(2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
PubChem CID124528227
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name(2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESC[C@@H]1C[C@H](C)[C@@H]2N(C1)c1c(F)cccc1C[C@]21C(=O)NC(=O)N(C)C1=O
InChIInChI=1S/C19H22FN3O3/c1-10-7-11(2)15-19(16(24)21-18(26)22(3)17(19)25)8-12-5-4-6-13(20)14(12)23(15)9-10/h4-6,10-11,15H,7-9H2,1-3H3,(H,21,24,26)/t10-,11+,15+,19-/m1/s1
InChIKeyJSTMVLHPSFGDCC-PDMXGENHSA-N
XLogP1.93
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione with MolForge

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Related Compounds

(2R,4S,4aR,5S)-10-fluoro-2,4-dimethyl-1'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 93153168
(2R,4S,4aS,5S)-10-fluoro-2,4-dimethyl-1'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 92823795
(2R,4S,4aS,5R)-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 124528225
(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
(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
(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
(2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 92525220
(2S,4R,4aR)-10-fluoro-2,4-dimethyl-8-pyridin-3-ylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 58847162
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The IUPAC name of (2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (CID 124528227) is (2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.
What is the SMILES notation for (2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The canonical SMILES for (2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is C[C@@H]1C[C@H](C)[C@@H]2N(C1)c1c(F)cccc1C[C@]21C(=O)NC(=O)N(C)C1=O.
What is the InChIKey of (2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The InChIKey is JSTMVLHPSFGDCC-PDMXGENHSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-10-7-11(2)15-19(16(24)21-18(26)22(3)17(19)25)8-12-5-4-6-13(20)14(12)23(15)9-10/h4-6,10-11,15H,7-9H2,1-3H3,(H,21,24,26)/t10-,11+,15+,19-/m1/s1.
What are the key properties of (2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
(2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione has a molecular weight of 359.40 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is sourced from PubChem (CID 124528227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).