(4'R,6'S,7'S)-17'-fluoro-13'-imidazol-1-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

C21H19FN6O5 — CID 67432962

IUPAC(4'R,6'S,7'S)-17'-fluoro-13'-imidazol-1-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
SMILESC[C@@H]1CN2c3c(cc4c(-n5ccnc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H19FN6O5/c1-9-7-28-14-11(5-12-15(13(14)22)33-26-17(12)27-4-3-23-8-27)6-21(16(28)10(2)32-9)18(29)24-20(31)25-19(21)30/h3-5,8-10,16H,6-7H2,1-2H3,(H2,24,25,29,30,31)/t9-,10+,16-/m1/s1
InChIKeyAQJPWQPUBWBDQE-KCWFYHRYSA-N
MW454.42 g/mol
LogP1.04
Rot. Bonds1

About (4'R,6'S,7'S)-17'-fluoro-13'-imidazol-1-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

(4'R,6'S,7'S)-17'-fluoro-13'-imidazol-1-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 (PubChem CID 67432962) has the molecular formula C21H19FN6O5 and a molecular weight of 454.42 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-13'-imidazol-1-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 Properties

Compound Name(4'R,6'S,7'S)-17'-fluoro-13'-imidazol-1-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
PubChem CID67432962
Molecular FormulaC21H19FN6O5
Molecular Weight454.42 g/mol
Exact Mass454.14
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-13'-imidazol-1-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
SMILESC[C@@H]1CN2c3c(cc4c(-n5ccnc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H19FN6O5/c1-9-7-28-14-11(5-12-15(13(14)22)33-26-17(12)27-4-3-23-8-27)6-21(16(28)10(2)32-9)18(29)24-20(31)25-19(21)30/h3-5,8-10,16H,6-7H2,1-2H3,(H2,24,25,29,30,31)/t9-,10+,16-/m1/s1
InChIKeyAQJPWQPUBWBDQE-KCWFYHRYSA-N
XLogP1.04
TPSA131.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-17'-fluoro-13'-imidazol-1-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-fluoro-13'-imidazol-1-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?
The IUPAC name of (4'R,6'S,7'S)-17'-fluoro-13'-imidazol-1-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 67432962) is (4'R,6'S,7'S)-17'-fluoro-13'-imidazol-1-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.
What is the SMILES notation for (4'R,6'S,7'S)-17'-fluoro-13'-imidazol-1-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?
The canonical SMILES for (4'R,6'S,7'S)-17'-fluoro-13'-imidazol-1-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 is C[C@@H]1CN2c3c(cc4c(-n5ccnc5)noc4c3F)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-13'-imidazol-1-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?
The InChIKey is AQJPWQPUBWBDQE-KCWFYHRYSA-N. The full InChI is InChI=1S/C21H19FN6O5/c1-9-7-28-14-11(5-12-15(13(14)22)33-26-17(12)27-4-3-23-8-27)6-21(16(28)10(2)32-9)18(29)24-20(31)25-19(21)30/h3-5,8-10,16H,6-7H2,1-2H3,(H2,24,25,29,30,31)/t9-,10+,16-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-13'-imidazol-1-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?
(4'R,6'S,7'S)-17'-fluoro-13'-imidazol-1-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 has a molecular weight of 454.42 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-fluoro-13'-imidazol-1-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 is sourced from PubChem (CID 67432962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).