(4'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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

C22H20F3N5O6 — CID 67432930

IUPAC(4'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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(C(=O)N5CC(F)(F)C5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C22H20F3N5O6/c1-8-5-30-14-10(4-22(16(30)9(2)35-8)18(32)26-20(34)27-19(22)33)3-11-13(28-36-15(11)12(14)23)17(31)29-6-21(24,25)7-29/h3,8-9,16H,4-7H2,1-2H3,(H2,26,27,32,33,34)/t8-,9+,16-/m0/s1
InChIKeyMZMZOPRUDJUCTH-DRTKUVKGSA-N
MW507.43 g/mol
LogP0.95
Rot. Bonds1

About (4'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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 67432930) has the molecular formula C22H20F3N5O6 and a molecular weight of 507.43 g/mol. Its IUPAC name is (4'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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 CID67432930
Molecular FormulaC22H20F3N5O6
Molecular Weight507.43 g/mol
Exact Mass507.14
IUPAC Name(4'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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(C(=O)N5CC(F)(F)C5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C22H20F3N5O6/c1-8-5-30-14-10(4-22(16(30)9(2)35-8)18(32)26-20(34)27-19(22)33)3-11-13(28-36-15(11)12(14)23)17(31)29-6-21(24,25)7-29/h3,8-9,16H,4-7H2,1-2H3,(H2,26,27,32,33,34)/t8-,9+,16-/m0/s1
InChIKeyMZMZOPRUDJUCTH-DRTKUVKGSA-N
XLogP0.95
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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 67432930) is (4'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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(C(=O)N5CC(F)(F)C5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1.
What is the InChIKey of (4'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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 MZMZOPRUDJUCTH-DRTKUVKGSA-N. The full InChI is InChI=1S/C22H20F3N5O6/c1-8-5-30-14-10(4-22(16(30)9(2)35-8)18(32)26-20(34)27-19(22)33)3-11-13(28-36-15(11)12(14)23)17(31)29-6-21(24,25)7-29/h3,8-9,16H,4-7H2,1-2H3,(H2,26,27,32,33,34)/t8-,9+,16-/m0/s1.
What are the key properties of (4'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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 507.43 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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 67432930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).