(1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione

C23H28FN3O3 — CID 124771060

IUPAC(1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cccc(F)c3N3[C@H]4CC(C)(C)C[C@@](C)(C4)[C@@H]32)C1=O
InChIInChI=1S/C23H28FN3O3/c1-21(2)10-14-11-22(3,12-21)17-23(18(28)25(4)20(30)26(5)19(23)29)9-13-7-6-8-15(24)16(13)27(14)17/h6-8,14,17H,9-12H2,1-5H3/t14-,17+,22+/m0/s1
InChIKeyDQPHCGCUOUCMGY-WTBBCNCBSA-N
MW413.49 g/mol
LogP3.19
Rot. Bonds

About (1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione

(1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione (PubChem CID 124771060) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is (1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione.

Molecular Properties

Compound Name(1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione
PubChem CID124771060
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name(1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cccc(F)c3N3[C@H]4CC(C)(C)C[C@@](C)(C4)[C@@H]32)C1=O
InChIInChI=1S/C23H28FN3O3/c1-21(2)10-14-11-22(3,12-21)17-23(18(28)25(4)20(30)26(5)19(23)29)9-13-7-6-8-15(24)16(13)27(14)17/h6-8,14,17H,9-12H2,1-5H3/t14-,17+,22+/m0/s1
InChIKeyDQPHCGCUOUCMGY-WTBBCNCBSA-N
XLogP3.19
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione with MolForge

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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
(1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione
CID 98365873
(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
(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
(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
(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
(1'S,11'R,12'R)-12',14',14'-trimethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione
CID 98693652
(4'aR)-8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 7011692
(1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione
CID 98364347
(3aR,4S)-9-fluorospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-oxolane]-2',4'-dione
CID 7679309
(2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 92525220

Frequently Asked Questions

What is the IUPAC name of (1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione?
The IUPAC name of (1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione (CID 124771060) is (1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione.
What is the SMILES notation for (1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione?
The canonical SMILES for (1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione is CN1C(=O)N(C)C(=O)C2(Cc3cccc(F)c3N3[C@H]4CC(C)(C)C[C@@](C)(C4)[C@@H]32)C1=O.
What is the InChIKey of (1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione?
The InChIKey is DQPHCGCUOUCMGY-WTBBCNCBSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-21(2)10-14-11-22(3,12-21)17-23(18(28)25(4)20(30)26(5)19(23)29)9-13-7-6-8-15(24)16(13)27(14)17/h6-8,14,17H,9-12H2,1-5H3/t14-,17+,22+/m0/s1.
What are the key properties of (1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione?
(1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione has a molecular weight of 413.49 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,11'R,12'S)-4'-fluoro-1,3,12',14',14'-pentamethylspiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione is sourced from PubChem (CID 124771060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).