(4'R,6'S,7'S)-13'-[5-(ethylamino)-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

C22H23FN8O5 — CID 162645582

IUPAC(4'R,6'S,7'S)-13'-[5-(ethylamino)-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
SMILESCCNc1ncnn1-c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIInChI=1S/C22H23FN8O5/c1-4-24-20-25-8-26-31(20)17-12-5-11-6-22(18(32)27-21(34)28-19(22)33)16-10(3)35-9(2)7-30(16)14(11)13(23)15(12)36-29-17/h5,8-10,16H,4,6-7H2,1-3H3,(H,24,25,26)(H2,27,28,32,33,34)/t9-,10+,16-/m1/s1
InChIKeyNYOFPUQSXNRSCU-KCWFYHRYSA-N
MW498.48 g/mol
LogP0.87
Rot. Bonds3

About (4'R,6'S,7'S)-13'-[5-(ethylamino)-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-(ethylamino)-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 162645582) has the molecular formula C22H23FN8O5 and a molecular weight of 498.48 g/mol. Its IUPAC name is (4'R,6'S,7'S)-13'-[5-(ethylamino)-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-(ethylamino)-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 CID162645582
Molecular FormulaC22H23FN8O5
Molecular Weight498.48 g/mol
Exact Mass498.18
IUPAC Name(4'R,6'S,7'S)-13'-[5-(ethylamino)-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
SMILESCCNc1ncnn1-c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIInChI=1S/C22H23FN8O5/c1-4-24-20-25-8-26-31(20)17-12-5-11-6-22(18(32)27-21(34)28-19(22)33)16-10(3)35-9(2)7-30(16)14(11)13(23)15(12)36-29-17/h5,8-10,16H,4,6-7H2,1-3H3,(H,24,25,26)(H2,27,28,32,33,34)/t9-,10+,16-/m1/s1
InChIKeyNYOFPUQSXNRSCU-KCWFYHRYSA-N
XLogP0.87
TPSA156.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 50.87
H-Bond Donors ≤ 53
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-(ethylamino)-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-(ethylamino)-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-(ethylamino)-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 162645582) is (4'R,6'S,7'S)-13'-[5-(ethylamino)-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-(ethylamino)-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-(ethylamino)-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 CCNc1ncnn1-c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31.
What is the InChIKey of (4'R,6'S,7'S)-13'-[5-(ethylamino)-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 NYOFPUQSXNRSCU-KCWFYHRYSA-N. The full InChI is InChI=1S/C22H23FN8O5/c1-4-24-20-25-8-26-31(20)17-12-5-11-6-22(18(32)27-21(34)28-19(22)33)16-10(3)35-9(2)7-30(16)14(11)13(23)15(12)36-29-17/h5,8-10,16H,4,6-7H2,1-3H3,(H,24,25,26)(H2,27,28,32,33,34)/t9-,10+,16-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-13'-[5-(ethylamino)-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-(ethylamino)-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 498.48 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 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-(ethylamino)-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 162645582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).