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

C17H18FN3O3 — CID 92823765

IUPAC(4aR,5R)-10-fluoro-1'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCN1C(=O)NC(=O)[C@]2(Cc3cccc(F)c3N3CCCC[C@@H]32)C1=O
InChIInChI=1S/C17H18FN3O3/c1-20-15(23)17(14(22)19-16(20)24)9-10-5-4-6-11(18)13(10)21-8-3-2-7-12(17)21/h4-6,12H,2-3,7-9H2,1H3,(H,19,22,24)/t12-,17-/m1/s1
InChIKeyGGLKJFBSLOHJKY-SJKOYZFVSA-N
MW331.35 g/mol
LogP1.44
Rot. Bonds

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

(4aR,5R)-10-fluoro-1'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 92823765) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is (4aR,5R)-10-fluoro-1'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.

Molecular Properties

Compound Name(4aR,5R)-10-fluoro-1'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
PubChem CID92823765
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name(4aR,5R)-10-fluoro-1'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCN1C(=O)NC(=O)[C@]2(Cc3cccc(F)c3N3CCCC[C@@H]32)C1=O
InChIInChI=1S/C17H18FN3O3/c1-20-15(23)17(14(22)19-16(20)24)9-10-5-4-6-11(18)13(10)21-8-3-2-7-12(17)21/h4-6,12H,2-3,7-9H2,1H3,(H,19,22,24)/t12-,17-/m1/s1
InChIKeyGGLKJFBSLOHJKY-SJKOYZFVSA-N
XLogP1.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
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
(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
(3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione
CID 7679309
(4aS,5S)-1'-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7305246
(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
(4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7554991
(4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7554990
(3'aR,5R)-1-methyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 11910972

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-10-fluoro-1'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The IUPAC name of (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) is (4aR,5R)-10-fluoro-1'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.
What is the SMILES notation for (4aR,5R)-10-fluoro-1'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The canonical SMILES for (4aR,5R)-10-fluoro-1'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is CN1C(=O)NC(=O)[C@]2(Cc3cccc(F)c3N3CCCC[C@@H]32)C1=O.
What is the InChIKey of (4aR,5R)-10-fluoro-1'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The InChIKey is GGLKJFBSLOHJKY-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-20-15(23)17(14(22)19-16(20)24)9-10-5-4-6-11(18)13(10)21-8-3-2-7-12(17)21/h4-6,12H,2-3,7-9H2,1H3,(H,19,22,24)/t12-,17-/m1/s1.
What are the key properties of (4aR,5R)-10-fluoro-1'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
(4aR,5R)-10-fluoro-1'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione has a molecular weight of 331.35 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-10-fluoro-1'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is sourced from PubChem (CID 92823765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).