(4'R,6'S,7'S)-13'-[5-[(dimethylamino)methyl]-1,2,4-triazol-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

C23H25FN8O5 — CID 162654586

IUPAC(4'R,6'S,7'S)-13'-[5-[(dimethylamino)methyl]-1,2,4-triazol-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
SMILESC[C@@H]1CN2c3c(cc4c(-n5ncnc5CN(C)C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H25FN8O5/c1-10-7-31-16-12(6-23(18(31)11(2)36-10)20(33)27-22(35)28-21(23)34)5-13-17(15(16)24)37-29-19(13)32-14(8-30(3)4)25-9-26-32/h5,9-11,18H,6-8H2,1-4H3,(H2,27,28,33,34,35)/t10-,11+,18-/m1/s1
InChIKeyAXKMCGLUZAZJDJ-LIBAHTEVSA-N
MW512.50 g/mol
LogP0.50
Rot. Bonds3

About (4'R,6'S,7'S)-13'-[5-[(dimethylamino)methyl]-1,2,4-triazol-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

(4'R,6'S,7'S)-13'-[5-[(dimethylamino)methyl]-1,2,4-triazol-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 (PubChem CID 162654586) has the molecular formula C23H25FN8O5 and a molecular weight of 512.50 g/mol. Its IUPAC name is (4'R,6'S,7'S)-13'-[5-[(dimethylamino)methyl]-1,2,4-triazol-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.

Molecular Properties

Compound Name(4'R,6'S,7'S)-13'-[5-[(dimethylamino)methyl]-1,2,4-triazol-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
PubChem CID162654586
Molecular FormulaC23H25FN8O5
Molecular Weight512.50 g/mol
Exact Mass512.19
IUPAC Name(4'R,6'S,7'S)-13'-[5-[(dimethylamino)methyl]-1,2,4-triazol-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
SMILESC[C@@H]1CN2c3c(cc4c(-n5ncnc5CN(C)C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H25FN8O5/c1-10-7-31-16-12(6-23(18(31)11(2)36-10)20(33)27-22(35)28-21(23)34)5-13-17(15(16)24)37-29-19(13)32-14(8-30(3)4)25-9-26-32/h5,9-11,18H,6-8H2,1-4H3,(H2,27,28,33,34,35)/t10-,11+,18-/m1/s1
InChIKeyAXKMCGLUZAZJDJ-LIBAHTEVSA-N
XLogP0.50
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.50
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-13'-[5-[(dimethylamino)methyl]-1,2,4-triazol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-13'-[5-[(dimethylamino)methyl]-1,2,4-triazol-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?
The IUPAC name of (4'R,6'S,7'S)-13'-[5-[(dimethylamino)methyl]-1,2,4-triazol-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 162654586) is (4'R,6'S,7'S)-13'-[5-[(dimethylamino)methyl]-1,2,4-triazol-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.
What is the SMILES notation for (4'R,6'S,7'S)-13'-[5-[(dimethylamino)methyl]-1,2,4-triazol-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?
The canonical SMILES for (4'R,6'S,7'S)-13'-[5-[(dimethylamino)methyl]-1,2,4-triazol-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 is C[C@@H]1CN2c3c(cc4c(-n5ncnc5CN(C)C)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)-13'-[5-[(dimethylamino)methyl]-1,2,4-triazol-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?
The InChIKey is AXKMCGLUZAZJDJ-LIBAHTEVSA-N. The full InChI is InChI=1S/C23H25FN8O5/c1-10-7-31-16-12(6-23(18(31)11(2)36-10)20(33)27-22(35)28-21(23)34)5-13-17(15(16)24)37-29-19(13)32-14(8-30(3)4)25-9-26-32/h5,9-11,18H,6-8H2,1-4H3,(H2,27,28,33,34,35)/t10-,11+,18-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-13'-[5-[(dimethylamino)methyl]-1,2,4-triazol-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?
(4'R,6'S,7'S)-13'-[5-[(dimethylamino)methyl]-1,2,4-triazol-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 has a molecular weight of 512.50 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-13'-[5-[(dimethylamino)methyl]-1,2,4-triazol-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 is sourced from PubChem (CID 162654586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).