2-[(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 162646308

IUPAC2-[(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(-n5ncnc5C#N)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)26-20(33)27-19(21)32)3-11-15(13(14)22)35-28-17(11)30-12(5-23)24-7-25-30/h3,7-9,16H,4,6H2,1-2H3,(H2,26,27,31,32,33)/t8-,9+,16-/m1/s1
InChIKeyFLKCURCIURJBCB-YNEJBJPTSA-N
MW480.42 g/mol
LogP0.31
Rot. Bonds1

About 2-[(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

2-[(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 162646308) has the molecular formula C21H17FN8O5 and a molecular weight of 480.42 g/mol. Its IUPAC name is 2-[(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 Name2-[(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 CID162646308
Molecular FormulaC21H17FN8O5
Molecular Weight480.42 g/mol
Exact Mass480.13
IUPAC Name2-[(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(-n5ncnc5C#N)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)26-20(33)27-19(21)32)3-11-15(13(14)22)35-28-17(11)30-12(5-23)24-7-25-30/h3,7-9,16H,4,6H2,1-2H3,(H2,26,27,31,32,33)/t8-,9+,16-/m1/s1
InChIKeyFLKCURCIURJBCB-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 2-[(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 2-[(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 2-[(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 162646308) is 2-[(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 2-[(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 2-[(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(-n5ncnc5C#N)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of 2-[(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 FLKCURCIURJBCB-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)26-20(33)27-19(21)32)3-11-15(13(14)22)35-28-17(11)30-12(5-23)24-7-25-30/h3,7-9,16H,4,6H2,1-2H3,(H2,26,27,31,32,33)/t8-,9+,16-/m1/s1.
What are the key properties of 2-[(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?
2-[(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 2-[(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 162646308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).