(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione

C18H17FN4O5 — CID 151703167

IUPAC(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(cc4cnoc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C18H17FN4O5/c1-7-6-23-12-9(3-10-5-20-28-13(10)11(12)19)4-18(14(23)8(2)27-7)15(24)21-17(26)22-16(18)25/h3,5,7-8,14H,4,6H2,1-2H3,(H2,21,22,24,25,26)/t7-,8+,14-/m1/s1
InChIKeyRFAPGAKRBQZTMU-CYVIZDSUSA-N
MW388.36 g/mol
LogP0.86
Rot. Bonds

About (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione

(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione (PubChem CID 151703167) has the molecular formula C18H17FN4O5 and a molecular weight of 388.36 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione.

Molecular Properties

Compound Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
PubChem CID151703167
Molecular FormulaC18H17FN4O5
Molecular Weight388.36 g/mol
Exact Mass388.12
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(cc4cnoc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C18H17FN4O5/c1-7-6-23-12-9(3-10-5-20-28-13(10)11(12)19)4-18(14(23)8(2)27-7)15(24)21-17(26)22-16(18)25/h3,5,7-8,14H,4,6H2,1-2H3,(H2,21,22,24,25,26)/t7-,8+,14-/m1/s1
InChIKeyRFAPGAKRBQZTMU-CYVIZDSUSA-N
XLogP0.86
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione with MolForge

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Related Compounds

(4'S,6'R,7'R)-17'-fluoro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67432993
17'-fluoro-13'-methoxy-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 77291367
(4'S,6'R,7'R)-13'-(azepan-1-yl)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67433972
(4'R,6'S,7'S)-13'-[6-(dimethylamino)pyrazin-2-yl]-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67431681
(4'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67432930
17'-fluoro-4',6'-dimethyl-13'-(5-methylsulfanylpyrazin-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 77291463
(4'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-1,3-oxazolidin-3-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 163469528
(4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide
CID 67433460
(4'S,6'R,7'R)-17'-fluoro-13'-(furan-2-yl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67434307
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 76685216
(2'R,4'S,4'aS)-8'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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 24983376
(4'S,6'R,7'R)-17'-fluoro-N-methoxy-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide
CID 87398279

Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The IUPAC name of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione (CID 151703167) is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione.
What is the SMILES notation for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The canonical SMILES for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione is C[C@@H]1CN2c3c(cc4cnoc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The InChIKey is RFAPGAKRBQZTMU-CYVIZDSUSA-N. The full InChI is InChI=1S/C18H17FN4O5/c1-7-6-23-12-9(3-10-5-20-28-13(10)11(12)19)4-18(14(23)8(2)27-7)15(24)21-17(26)22-16(18)25/h3,5,7-8,14H,4,6H2,1-2H3,(H2,21,22,24,25,26)/t7-,8+,14-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione has a molecular weight of 388.36 g/mol, XLogP of 0.86, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione is sourced from PubChem (CID 151703167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).