(2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde

C54H77FN6O11 — CID 160658680

IUPAC(2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde
SMILESCC.CC.CC.C[C@@H]1CN(c2ccccc2C=O)C[C@H](C)O1.C[C@@H]1CN2c3ccccc3CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CNC[C@H](C)O1.O=C1CC(=O)NC(=O)N1.O=Cc1ccccc1F
InChIInChI=1S/C18H20N2O4.C13H17NO2.C7H5FO.C6H13NO.C4H4N2O3.3C2H6/c1-10-9-20-13-6-4-3-5-12(13)8-18(16(20)11(2)24-10)14(21)7-15(22)19-17(18)23;1-10-7-14(8-11(2)16-10)13-6-4-3-5-12(13)9-15;8-7-4-2-1-3-6(7)5-9;1-5-3-7-4-6(2)8-5;7-2-1-3(8)6-4(9)5-2;3*1-2/h3-6,10-11,16H,7-9H2,1-2H3,(H,19,22,23);3-6,9-11H,7-8H2,1-2H3;1-5H;5-7H,3-4H2,1-2H3;1H2,(H2,5,6,7,8,9);3*1-2H3/t10-,11+,16-,18?;10-,11+;;5-,6+;;;;/m1......./s1
InChIKeyRLJPFLXCZDWHMT-IKUFUKCISA-N
MW1005.24 g/mol
LogP6.78
Rot. Bonds3

About (2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde

(2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde (PubChem CID 160658680) has the molecular formula C54H77FN6O11 and a molecular weight of 1005.24 g/mol. Its IUPAC name is (2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde.

Molecular Properties

Compound Name(2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde
PubChem CID160658680
Molecular FormulaC54H77FN6O11
Molecular Weight1005.24 g/mol
Exact Mass1004.56
IUPAC Name(2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde
SMILESCC.CC.CC.C[C@@H]1CN(c2ccccc2C=O)C[C@H](C)O1.C[C@@H]1CN2c3ccccc3CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CNC[C@H](C)O1.O=C1CC(=O)NC(=O)N1.O=Cc1ccccc1F
InChIInChI=1S/C18H20N2O4.C13H17NO2.C7H5FO.C6H13NO.C4H4N2O3.3C2H6/c1-10-9-20-13-6-4-3-5-12(13)8-18(16(20)11(2)24-10)14(21)7-15(22)19-17(18)23;1-10-7-14(8-11(2)16-10)13-6-4-3-5-12(13)9-15;8-7-4-2-1-3-6(7)5-9;1-5-3-7-4-6(2)8-5;7-2-1-3(8)6-4(9)5-2;3*1-2/h3-6,10-11,16H,7-9H2,1-2H3,(H,19,22,23);3-6,9-11H,7-8H2,1-2H3;1-5H;5-7H,3-4H2,1-2H3;1H2,(H2,5,6,7,8,9);3*1-2H3/t10-,11+,16-,18?;10-,11+;;5-,6+;;;;/m1......./s1
InChIKeyRLJPFLXCZDWHMT-IKUFUKCISA-N
XLogP6.78
TPSA218.85 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.24
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde with MolForge

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Related Compounds

(2'R,4'S,4'aS)-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 7642115
(2R,4S,4aS,5S)-8-bromo-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
CID 58228610
(2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
CID 58228580
(2'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 98365028
(2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
CID 11921392
(2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
CID 58228584
2',4'-dimethyl-8'-methylsulfanylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 18455539
(2'R,4'S,4'aS)-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carbonitrile
CID 58847060
(2'R,4'S,4'aS)-2',4'-dimethyl-8'-methylsulfinylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 58847192
(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-phenylmethoxyspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
CID 58457151
(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
CID 58457125
(2'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 58847065

Frequently Asked Questions

What is the IUPAC name of (2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde?
The IUPAC name of (2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde (CID 160658680) is (2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde.
What is the SMILES notation for (2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde?
The canonical SMILES for (2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde is CC.CC.CC.C[C@@H]1CN(c2ccccc2C=O)C[C@H](C)O1.C[C@@H]1CN2c3ccccc3CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CNC[C@H](C)O1.O=C1CC(=O)NC(=O)N1.O=Cc1ccccc1F.
What is the InChIKey of (2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde?
The InChIKey is RLJPFLXCZDWHMT-IKUFUKCISA-N. The full InChI is InChI=1S/C18H20N2O4.C13H17NO2.C7H5FO.C6H13NO.C4H4N2O3.3C2H6/c1-10-9-20-13-6-4-3-5-12(13)8-18(16(20)11(2)24-10)14(21)7-15(22)19-17(18)23;1-10-7-14(8-11(2)16-10)13-6-4-3-5-12(13)9-15;8-7-4-2-1-3-6(7)5-9;1-5-3-7-4-6(2)8-5;7-2-1-3(8)6-4(9)5-2;3*1-2/h3-6,10-11,16H,7-9H2,1-2H3,(H,19,22,23);3-6,9-11H,7-8H2,1-2H3;1-5H;5-7H,3-4H2,1-2H3;1H2,(H2,5,6,7,8,9);3*1-2H3/t10-,11+,16-,18?;10-,11+;;5-,6+;;;;/m1......./s1.
What are the key properties of (2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde?
(2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde has a molecular weight of 1005.24 g/mol, XLogP of 6.78, 3 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde is sourced from PubChem (CID 160658680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).