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

C29H26FN3O4 — CID 17037261

IUPAC10-fluoro-1'-(4-methoxyphenyl)-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C3(Cc4cccc(F)c4N4CCC(c5ccccc5)CC43)C2=O)cc1
InChIInChI=1S/C29H26FN3O4/c1-37-22-12-10-21(11-13-22)33-27(35)29(26(34)31-28(33)36)17-20-8-5-9-23(30)25(20)32-15-14-19(16-24(29)32)18-6-3-2-4-7-18/h2-13,19,24H,14-17H2,1H3,(H,31,34,36)
InChIKeyYNACSKIDWWWLQS-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.41
Rot. Bonds3

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

10-fluoro-1'-(4-methoxyphenyl)-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 17037261) has the molecular formula C29H26FN3O4 and a molecular weight of 499.54 g/mol. Its IUPAC name is 10-fluoro-1'-(4-methoxyphenyl)-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.

Molecular Properties

Compound Name10-fluoro-1'-(4-methoxyphenyl)-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
PubChem CID17037261
Molecular FormulaC29H26FN3O4
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC Name10-fluoro-1'-(4-methoxyphenyl)-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C3(Cc4cccc(F)c4N4CCC(c5ccccc5)CC43)C2=O)cc1
InChIInChI=1S/C29H26FN3O4/c1-37-22-12-10-21(11-13-22)33-27(35)29(26(34)31-28(33)36)17-20-8-5-9-23(30)25(20)32-15-14-19(16-24(29)32)18-6-3-2-4-7-18/h2-13,19,24H,14-17H2,1H3,(H,31,34,36)
InChIKeyYNACSKIDWWWLQS-UHFFFAOYSA-N
XLogP4.41
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-fluoro-1'-(4-methoxyphenyl)-3-phenylspiro[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 10-fluoro-1'-(4-methoxyphenyl)-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The IUPAC name of 10-fluoro-1'-(4-methoxyphenyl)-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (CID 17037261) is 10-fluoro-1'-(4-methoxyphenyl)-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.
What is the SMILES notation for 10-fluoro-1'-(4-methoxyphenyl)-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The canonical SMILES for 10-fluoro-1'-(4-methoxyphenyl)-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is COc1ccc(N2C(=O)NC(=O)C3(Cc4cccc(F)c4N4CCC(c5ccccc5)CC43)C2=O)cc1.
What is the InChIKey of 10-fluoro-1'-(4-methoxyphenyl)-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The InChIKey is YNACSKIDWWWLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O4/c1-37-22-12-10-21(11-13-22)33-27(35)29(26(34)31-28(33)36)17-20-8-5-9-23(30)25(20)32-15-14-19(16-24(29)32)18-6-3-2-4-7-18/h2-13,19,24H,14-17H2,1H3,(H,31,34,36).
What are the key properties of 10-fluoro-1'-(4-methoxyphenyl)-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
10-fluoro-1'-(4-methoxyphenyl)-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione has a molecular weight of 499.54 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-1'-(4-methoxyphenyl)-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is sourced from PubChem (CID 17037261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).