(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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

C23H22FN5O7 — CID 155520402

IUPAC(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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(N5C(=O)OCC56CC6)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H22FN5O7/c1-9-7-28-14-11(6-23(16(28)10(2)35-9)18(30)25-20(32)26-19(23)31)5-12-15(13(14)24)36-27-17(12)29-21(33)34-8-22(29)3-4-22/h5,9-10,16H,3-4,6-8H2,1-2H3,(H2,25,26,30,31,32)/t9-,10+,16-/m1/s1
InChIKeyXQSFTUUXVWZFKV-KCWFYHRYSA-N
MW499.46 g/mol
LogP1.35
Rot. Bonds1

About (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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'S)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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 155520402) has the molecular formula C23H22FN5O7 and a molecular weight of 499.46 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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'S)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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 CID155520402
Molecular FormulaC23H22FN5O7
Molecular Weight499.46 g/mol
Exact Mass499.15
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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(N5C(=O)OCC56CC6)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H22FN5O7/c1-9-7-28-14-11(6-23(16(28)10(2)35-9)18(30)25-20(32)26-19(23)31)5-12-15(13(14)24)36-27-17(12)29-21(33)34-8-22(29)3-4-22/h5,9-10,16H,3-4,6-8H2,1-2H3,(H2,25,26,30,31,32)/t9-,10+,16-/m1/s1
InChIKeyXQSFTUUXVWZFKV-KCWFYHRYSA-N
XLogP1.35
TPSA143.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 51.35
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'S)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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'S)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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'S)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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 155520402) is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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'S)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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'S)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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(N5C(=O)OCC56CC6)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)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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 XQSFTUUXVWZFKV-KCWFYHRYSA-N. The full InChI is InChI=1S/C23H22FN5O7/c1-9-7-28-14-11(6-23(16(28)10(2)35-9)18(30)25-20(32)26-19(23)31)5-12-15(13(14)24)36-27-17(12)29-21(33)34-8-22(29)3-4-22/h5,9-10,16H,3-4,6-8H2,1-2H3,(H2,25,26,30,31,32)/t9-,10+,16-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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'S)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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 499.46 g/mol, XLogP of 1.35, 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'S)-17'-fluoro-4',6'-dimethyl-13'-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-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 155520402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).