(4'R,6'S,7'R)-17'-fluoro-4',6'-dimethyl-13'-(1-methylimidazol-2-yl)spiro[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

C22H21FN6O5 — CID 67432815

IUPAC(4'R,6'S,7'R)-17'-fluoro-4',6'-dimethyl-13'-(1-methylimidazol-2-yl)spiro[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(-c5nccn5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@H](C)O1
InChIInChI=1S/C22H21FN6O5/c1-9-8-29-15-11(6-12-14(18-24-4-5-28(18)3)27-34-16(12)13(15)23)7-22(17(29)10(2)33-9)19(30)25-21(32)26-20(22)31/h4-6,9-10,17H,7-8H2,1-3H3,(H2,25,26,30,31,32)/t9-,10+,17+/m1/s1
InChIKeyZDYYFHJCQVAOBA-KEYDSSBGSA-N
MW468.45 g/mol
LogP1.26
Rot. Bonds1

About (4'R,6'S,7'R)-17'-fluoro-4',6'-dimethyl-13'-(1-methylimidazol-2-yl)spiro[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'R)-17'-fluoro-4',6'-dimethyl-13'-(1-methylimidazol-2-yl)spiro[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 67432815) has the molecular formula C22H21FN6O5 and a molecular weight of 468.45 g/mol. Its IUPAC name is (4'R,6'S,7'R)-17'-fluoro-4',6'-dimethyl-13'-(1-methylimidazol-2-yl)spiro[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'R)-17'-fluoro-4',6'-dimethyl-13'-(1-methylimidazol-2-yl)spiro[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 CID67432815
Molecular FormulaC22H21FN6O5
Molecular Weight468.45 g/mol
Exact Mass468.16
IUPAC Name(4'R,6'S,7'R)-17'-fluoro-4',6'-dimethyl-13'-(1-methylimidazol-2-yl)spiro[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(-c5nccn5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@H](C)O1
InChIInChI=1S/C22H21FN6O5/c1-9-8-29-15-11(6-12-14(18-24-4-5-28(18)3)27-34-16(12)13(15)23)7-22(17(29)10(2)33-9)19(30)25-21(32)26-20(22)31/h4-6,9-10,17H,7-8H2,1-3H3,(H2,25,26,30,31,32)/t9-,10+,17+/m1/s1
InChIKeyZDYYFHJCQVAOBA-KEYDSSBGSA-N
XLogP1.26
TPSA131.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 51.26
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'R)-17'-fluoro-4',6'-dimethyl-13'-(1-methylimidazol-2-yl)spiro[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'R)-17'-fluoro-4',6'-dimethyl-13'-(1-methylimidazol-2-yl)spiro[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'R)-17'-fluoro-4',6'-dimethyl-13'-(1-methylimidazol-2-yl)spiro[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 67432815) is (4'R,6'S,7'R)-17'-fluoro-4',6'-dimethyl-13'-(1-methylimidazol-2-yl)spiro[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'R)-17'-fluoro-4',6'-dimethyl-13'-(1-methylimidazol-2-yl)spiro[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'R)-17'-fluoro-4',6'-dimethyl-13'-(1-methylimidazol-2-yl)spiro[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(-c5nccn5C)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'R)-17'-fluoro-4',6'-dimethyl-13'-(1-methylimidazol-2-yl)spiro[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 ZDYYFHJCQVAOBA-KEYDSSBGSA-N. The full InChI is InChI=1S/C22H21FN6O5/c1-9-8-29-15-11(6-12-14(18-24-4-5-28(18)3)27-34-16(12)13(15)23)7-22(17(29)10(2)33-9)19(30)25-21(32)26-20(22)31/h4-6,9-10,17H,7-8H2,1-3H3,(H2,25,26,30,31,32)/t9-,10+,17+/m1/s1.
What are the key properties of (4'R,6'S,7'R)-17'-fluoro-4',6'-dimethyl-13'-(1-methylimidazol-2-yl)spiro[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'R)-17'-fluoro-4',6'-dimethyl-13'-(1-methylimidazol-2-yl)spiro[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 468.45 g/mol, XLogP of 1.26, 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'R)-17'-fluoro-4',6'-dimethyl-13'-(1-methylimidazol-2-yl)spiro[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 67432815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).