(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

C23H23FN4O3 — CID 58847162

IUPAC(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
SMILESC[C@H]1C[C@@H](C)[C@H]2N(C1)c1c(F)cc(-c3cccnc3)cc1CC21C(=O)NC(=O)NC1=O
InChIInChI=1S/C23H23FN4O3/c1-12-6-13(2)19-23(20(29)26-22(31)27-21(23)30)9-16-7-15(14-4-3-5-25-10-14)8-17(24)18(16)28(19)11-12/h3-5,7-8,10,12-13,19H,6,9,11H2,1-2H3,(H2,26,27,29,30,31)/t12-,13+,19+/m0/s1
InChIKeyVUFIVFYWLLMFPC-XEKQOVJPSA-N
MW422.46 g/mol
LogP2.65
Rot. Bonds1

About (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

(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 (PubChem CID 58847162) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58847162
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name(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
SMILESC[C@H]1C[C@@H](C)[C@H]2N(C1)c1c(F)cc(-c3cccnc3)cc1CC21C(=O)NC(=O)NC1=O
InChIInChI=1S/C23H23FN4O3/c1-12-6-13(2)19-23(20(29)26-22(31)27-21(23)30)9-16-7-15(14-4-3-5-25-10-14)8-17(24)18(16)28(19)11-12/h3-5,7-8,10,12-13,19H,6,9,11H2,1-2H3,(H2,26,27,29,30,31)/t12-,13+,19+/m0/s1
InChIKeyVUFIVFYWLLMFPC-XEKQOVJPSA-N
XLogP2.65
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@@H](C)[C@H]2N(C1)c1c(F)cc(-c3cccnc3)cc1CC21C(=O)NC(=O)NC1=O.
What is the InChIKey of (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?
The InChIKey is VUFIVFYWLLMFPC-XEKQOVJPSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-12-6-13(2)19-23(20(29)26-22(31)27-21(23)30)9-16-7-15(14-4-3-5-25-10-14)8-17(24)18(16)28(19)11-12/h3-5,7-8,10,12-13,19H,6,9,11H2,1-2H3,(H2,26,27,29,30,31)/t12-,13+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.46 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58847162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).