17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-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

C22H20FN5O5S — CID 77291364

IUPAC17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-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
SMILESCc1ncsc1-c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31
InChIInChI=1S/C22H20FN5O5S/c1-8-6-28-15-11(4-12-14(17-9(2)24-7-34-17)27-33-16(12)13(15)23)5-22(18(28)10(3)32-8)19(29)25-21(31)26-20(22)30/h4,7-8,10,18H,5-6H2,1-3H3,(H2,25,26,29,30,31)
InChIKeyPVNOUCKOXQSARZ-UHFFFAOYSA-N
MW485.50 g/mol
LogP2.29
Rot. Bonds1

About 17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-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

17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-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 (PubChem CID 77291364) has the molecular formula C22H20FN5O5S and a molecular weight of 485.50 g/mol. Its IUPAC name is 17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-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.

Molecular Properties

Compound Name17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-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
PubChem CID77291364
Molecular FormulaC22H20FN5O5S
Molecular Weight485.50 g/mol
Exact Mass485.12
IUPAC Name17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-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
SMILESCc1ncsc1-c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31
InChIInChI=1S/C22H20FN5O5S/c1-8-6-28-15-11(4-12-14(17-9(2)24-7-34-17)27-33-16(12)13(15)23)5-22(18(28)10(3)32-8)19(29)25-21(31)26-20(22)30/h4,7-8,10,18H,5-6H2,1-3H3,(H2,25,26,29,30,31)
InChIKeyPVNOUCKOXQSARZ-UHFFFAOYSA-N
XLogP2.29
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-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 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-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'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
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'R,6'S,7'S)-13'-(2-amino-4-pyridinyl)-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 118672294
(4'R,6'S,7'S)-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;molecular hydrogen
CID 162139574
(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'-(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-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-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'-yl]pyrimidine-2-carbonitrile
CID 45254029
(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'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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 155520402
(4'S,6'R,7'R)-4',6',17'-trimethyl-13'-pyrazin-2-ylspiro[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 67434000

Frequently Asked Questions

What is the IUPAC name of 17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-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?
The IUPAC name of 17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-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 77291364) is 17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-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.
What is the SMILES notation for 17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-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?
The canonical SMILES for 17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-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 is Cc1ncsc1-c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31.
What is the InChIKey of 17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-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?
The InChIKey is PVNOUCKOXQSARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O5S/c1-8-6-28-15-11(4-12-14(17-9(2)24-7-34-17)27-33-16(12)13(15)23)5-22(18(28)10(3)32-8)19(29)25-21(31)26-20(22)30/h4,7-8,10,18H,5-6H2,1-3H3,(H2,25,26,29,30,31).
What are the key properties of 17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-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?
17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-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 has a molecular weight of 485.50 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-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 is sourced from PubChem (CID 77291364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).