(4'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-1,3-oxazolidin-3-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

C21H22FN5O7 — CID 163469528

IUPAC(4'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-1,3-oxazolidin-3-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(N5CCOC5O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H22FN5O7/c1-8-7-27-13-10(5-11-14(12(13)22)34-25-16(11)26-3-4-32-20(26)31)6-21(15(27)9(2)33-8)17(28)23-19(30)24-18(21)29/h5,8-9,15,20,31H,3-4,6-7H2,1-2H3,(H2,23,24,28,29,30)/t8-,9+,15-,20?/m1/s1
InChIKeyBVKLJXHLMZWNJY-XDHIKGAXSA-N
MW475.43 g/mol
LogP-0.03
Rot. Bonds1

About (4'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-1,3-oxazolidin-3-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'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-1,3-oxazolidin-3-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 163469528) has the molecular formula C21H22FN5O7 and a molecular weight of 475.43 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-1,3-oxazolidin-3-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'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-1,3-oxazolidin-3-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 CID163469528
Molecular FormulaC21H22FN5O7
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-1,3-oxazolidin-3-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(N5CCOC5O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H22FN5O7/c1-8-7-27-13-10(5-11-14(12(13)22)34-25-16(11)26-3-4-32-20(26)31)6-21(15(27)9(2)33-8)17(28)23-19(30)24-18(21)29/h5,8-9,15,20,31H,3-4,6-7H2,1-2H3,(H2,23,24,28,29,30)/t8-,9+,15-,20?/m1/s1
InChIKeyBVKLJXHLMZWNJY-XDHIKGAXSA-N
XLogP-0.03
TPSA146.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-1,3-oxazolidin-3-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'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-1,3-oxazolidin-3-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'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-1,3-oxazolidin-3-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 163469528) is (4'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-1,3-oxazolidin-3-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'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-1,3-oxazolidin-3-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'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-1,3-oxazolidin-3-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(N5CCOC5O)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-13'-(2-hydroxy-1,3-oxazolidin-3-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 BVKLJXHLMZWNJY-XDHIKGAXSA-N. The full InChI is InChI=1S/C21H22FN5O7/c1-8-7-27-13-10(5-11-14(12(13)22)34-25-16(11)26-3-4-32-20(26)31)6-21(15(27)9(2)33-8)17(28)23-19(30)24-18(21)29/h5,8-9,15,20,31H,3-4,6-7H2,1-2H3,(H2,23,24,28,29,30)/t8-,9+,15-,20?/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-1,3-oxazolidin-3-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'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-1,3-oxazolidin-3-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 475.43 g/mol, XLogP of -0.03, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-1,3-oxazolidin-3-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 163469528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).