1-[(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]-1,2,4-triazole-3-carbonitrile

C21H17FN8O5 — CID 67434207

IUPAC1-[(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]-1,2,4-triazole-3-carbonitrile
SMILESC[C@@H]1CN2c3c(cc4c(-n5cnc(C#N)n5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H17FN8O5/c1-8-6-29-14-10(4-21(16(29)9(2)34-8)18(31)25-20(33)26-19(21)32)3-11-15(13(14)22)35-28-17(11)30-7-24-12(5-23)27-30/h3,7-9,16H,4,6H2,1-2H3,(H2,25,26,31,32,33)/t8-,9+,16-/m1/s1
InChIKeyVUYBJDFPYVTMPX-YNEJBJPTSA-N
MW480.42 g/mol
LogP0.31
Rot. Bonds1

About 1-[(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]-1,2,4-triazole-3-carbonitrile

1-[(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]-1,2,4-triazole-3-carbonitrile (PubChem CID 67434207) has the molecular formula C21H17FN8O5 and a molecular weight of 480.42 g/mol. Its IUPAC name is 1-[(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]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(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]-1,2,4-triazole-3-carbonitrile
PubChem CID67434207
Molecular FormulaC21H17FN8O5
Molecular Weight480.42 g/mol
Exact Mass480.13
IUPAC Name1-[(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]-1,2,4-triazole-3-carbonitrile
SMILESC[C@@H]1CN2c3c(cc4c(-n5cnc(C#N)n5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H17FN8O5/c1-8-6-29-14-10(4-21(16(29)9(2)34-8)18(31)25-20(33)26-19(21)32)3-11-15(13(14)22)35-28-17(11)30-7-24-12(5-23)27-30/h3,7-9,16H,4,6H2,1-2H3,(H2,25,26,31,32,33)/t8-,9+,16-/m1/s1
InChIKeyVUYBJDFPYVTMPX-YNEJBJPTSA-N
XLogP0.31
TPSA168.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.42
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[(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]-1,2,4-triazole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(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]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(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]-1,2,4-triazole-3-carbonitrile (CID 67434207) is 1-[(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]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(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]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(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]-1,2,4-triazole-3-carbonitrile is C[C@@H]1CN2c3c(cc4c(-n5cnc(C#N)n5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of 1-[(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]-1,2,4-triazole-3-carbonitrile?
The InChIKey is VUYBJDFPYVTMPX-YNEJBJPTSA-N. The full InChI is InChI=1S/C21H17FN8O5/c1-8-6-29-14-10(4-21(16(29)9(2)34-8)18(31)25-20(33)26-19(21)32)3-11-15(13(14)22)35-28-17(11)30-7-24-12(5-23)27-30/h3,7-9,16H,4,6H2,1-2H3,(H2,25,26,31,32,33)/t8-,9+,16-/m1/s1.
What are the key properties of 1-[(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]-1,2,4-triazole-3-carbonitrile?
1-[(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]-1,2,4-triazole-3-carbonitrile has a molecular weight of 480.42 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 67434207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).