(4'S,6'R,7'R)-17'-fluoro-13'-(furan-2-yl)-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

C22H19FN4O6 — CID 67434307

IUPAC(4'S,6'R,7'R)-17'-fluoro-13'-(furan-2-yl)-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(-c5ccco5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C22H19FN4O6/c1-9-8-27-16-11(6-12-15(13-4-3-5-31-13)26-33-17(12)14(16)23)7-22(18(27)10(2)32-9)19(28)24-21(30)25-20(22)29/h3-6,9-10,18H,7-8H2,1-2H3,(H2,24,25,28,29,30)/t9-,10+,18-/m0/s1
InChIKeySMUYQNDYNHLRPO-VOQFUICPSA-N
MW454.41 g/mol
LogP2.12
Rot. Bonds1

About (4'S,6'R,7'R)-17'-fluoro-13'-(furan-2-yl)-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)-17'-fluoro-13'-(furan-2-yl)-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 67434307) has the molecular formula C22H19FN4O6 and a molecular weight of 454.41 g/mol. Its IUPAC name is (4'S,6'R,7'R)-17'-fluoro-13'-(furan-2-yl)-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)-17'-fluoro-13'-(furan-2-yl)-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 CID67434307
Molecular FormulaC22H19FN4O6
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC Name(4'S,6'R,7'R)-17'-fluoro-13'-(furan-2-yl)-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(-c5ccco5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C22H19FN4O6/c1-9-8-27-16-11(6-12-15(13-4-3-5-31-13)26-33-17(12)14(16)23)7-22(18(27)10(2)32-9)19(28)24-21(30)25-20(22)29/h3-6,9-10,18H,7-8H2,1-2H3,(H2,24,25,28,29,30)/t9-,10+,18-/m0/s1
InChIKeySMUYQNDYNHLRPO-VOQFUICPSA-N
XLogP2.12
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 52.12
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)-17'-fluoro-13'-(furan-2-yl)-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)-17'-fluoro-13'-(furan-2-yl)-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)-17'-fluoro-13'-(furan-2-yl)-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 67434307) is (4'S,6'R,7'R)-17'-fluoro-13'-(furan-2-yl)-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)-17'-fluoro-13'-(furan-2-yl)-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)-17'-fluoro-13'-(furan-2-yl)-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(-c5ccco5)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)-17'-fluoro-13'-(furan-2-yl)-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 SMUYQNDYNHLRPO-VOQFUICPSA-N. The full InChI is InChI=1S/C22H19FN4O6/c1-9-8-27-16-11(6-12-15(13-4-3-5-31-13)26-33-17(12)14(16)23)7-22(18(27)10(2)32-9)19(28)24-21(30)25-20(22)29/h3-6,9-10,18H,7-8H2,1-2H3,(H2,24,25,28,29,30)/t9-,10+,18-/m0/s1.
What are the key properties of (4'S,6'R,7'R)-17'-fluoro-13'-(furan-2-yl)-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)-17'-fluoro-13'-(furan-2-yl)-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 454.41 g/mol, XLogP of 2.12, 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)-17'-fluoro-13'-(furan-2-yl)-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 67434307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).