11-fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

C20H21FN4O4 — CID 67379447

IUPAC11-fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)CC(C)CN31
InChIInChI=1S/C20H21FN4O4/c1-8-4-9(2)16-20(17(26)22-19(28)23-18(20)27)6-11-5-12-10(3)24-29-15(12)13(21)14(11)25(16)7-8/h5,8-9,16H,4,6-7H2,1-3H3,(H2,22,23,26,27,28)
InChIKeyZTIMRGPSOAADPP-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.03
Rot. Bonds

About 11-fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

11-fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 67379447) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is 11-fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.

Molecular Properties

Compound Name11-fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
PubChem CID67379447
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name11-fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)CC(C)CN31
InChIInChI=1S/C20H21FN4O4/c1-8-4-9(2)16-20(17(26)22-19(28)23-18(20)27)6-11-5-12-10(3)24-29-15(12)13(21)14(11)25(16)7-8/h5,8-9,16H,4,6-7H2,1-3H3,(H2,22,23,26,27,28)
InChIKeyZTIMRGPSOAADPP-UHFFFAOYSA-N
XLogP2.03
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-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 11-fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The IUPAC name of 11-fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (CID 67379447) is 11-fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.
What is the SMILES notation for 11-fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The canonical SMILES for 11-fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)CC(C)CN31.
What is the InChIKey of 11-fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The InChIKey is ZTIMRGPSOAADPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4/c1-8-4-9(2)16-20(17(26)22-19(28)23-18(20)27)6-11-5-12-10(3)24-29-15(12)13(21)14(11)25(16)7-8/h5,8-9,16H,4,6-7H2,1-3H3,(H2,22,23,26,27,28).
What are the key properties of 11-fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
11-fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione has a molecular weight of 400.41 g/mol, XLogP of 2.03, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is sourced from PubChem (CID 67379447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).