(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-methylsulfanylpyrimidin-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

C23H21FN6O5S — CID 67434098

IUPAC(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-methylsulfanylpyrimidin-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
SMILESCSc1nccc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1
InChIInChI=1S/C23H21FN6O5S/c1-9-8-30-16-11(7-23(18(30)10(2)34-9)19(31)27-21(33)28-20(23)32)6-12-15(29-35-17(12)14(16)24)13-4-5-25-22(26-13)36-3/h4-6,9-10,18H,7-8H2,1-3H3,(H2,27,28,31,32,33)/t9-,10+,18-/m1/s1
InChIKeyDAIBUTBYIXSWIF-AUSHCKSDSA-N
MW512.52 g/mol
LogP2.04
Rot. Bonds2

About (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-methylsulfanylpyrimidin-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

(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-methylsulfanylpyrimidin-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 (PubChem CID 67434098) has the molecular formula C23H21FN6O5S and a molecular weight of 512.52 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-methylsulfanylpyrimidin-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.

Molecular Properties

Compound Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-methylsulfanylpyrimidin-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
PubChem CID67434098
Molecular FormulaC23H21FN6O5S
Molecular Weight512.52 g/mol
Exact Mass512.13
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-methylsulfanylpyrimidin-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
SMILESCSc1nccc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1
InChIInChI=1S/C23H21FN6O5S/c1-9-8-30-16-11(7-23(18(30)10(2)34-9)19(31)27-21(33)28-20(23)32)6-12-15(29-35-17(12)14(16)24)13-4-5-25-22(26-13)36-3/h4-6,9-10,18H,7-8H2,1-3H3,(H2,27,28,31,32,33)/t9-,10+,18-/m1/s1
InChIKeyDAIBUTBYIXSWIF-AUSHCKSDSA-N
XLogP2.04
TPSA139.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-methylsulfanylpyrimidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-methylsulfanylpyrimidin-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?
The IUPAC name of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-methylsulfanylpyrimidin-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 67434098) is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-methylsulfanylpyrimidin-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.
What is the SMILES notation for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-methylsulfanylpyrimidin-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?
The canonical SMILES for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-methylsulfanylpyrimidin-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 is CSc1nccc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1.
What is the InChIKey of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-methylsulfanylpyrimidin-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?
The InChIKey is DAIBUTBYIXSWIF-AUSHCKSDSA-N. The full InChI is InChI=1S/C23H21FN6O5S/c1-9-8-30-16-11(7-23(18(30)10(2)34-9)19(31)27-21(33)28-20(23)32)6-12-15(29-35-17(12)14(16)24)13-4-5-25-22(26-13)36-3/h4-6,9-10,18H,7-8H2,1-3H3,(H2,27,28,31,32,33)/t9-,10+,18-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-methylsulfanylpyrimidin-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?
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-methylsulfanylpyrimidin-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 has a molecular weight of 512.52 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-methylsulfanylpyrimidin-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 is sourced from PubChem (CID 67434098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).