(4'R,6'S,7'S)-13'-[(4S)-4-ethynyl-2-oxo-1,3-oxazolidin-3-yl]-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

C23H20FN5O7 — CID 90283818

IUPAC(4'R,6'S,7'S)-13'-[(4S)-4-ethynyl-2-oxo-1,3-oxazolidin-3-yl]-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[C@H]1COC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIInChI=1S/C23H20FN5O7/c1-4-12-8-34-22(33)29(12)18-13-5-11-6-23(19(30)25-21(32)26-20(23)31)17-10(3)35-9(2)7-28(17)15(11)14(24)16(13)36-27-18/h1,5,9-10,12,17H,6-8H2,2-3H3,(H2,25,26,30,31,32)/t9-,10+,12+,17-/m1/s1
InChIKeyIZWZLLVPVLDUFH-YFEKEUHLSA-N
MW497.44 g/mol
LogP0.82
Rot. Bonds1

About (4'R,6'S,7'S)-13'-[(4S)-4-ethynyl-2-oxo-1,3-oxazolidin-3-yl]-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'R,6'S,7'S)-13'-[(4S)-4-ethynyl-2-oxo-1,3-oxazolidin-3-yl]-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 90283818) has the molecular formula C23H20FN5O7 and a molecular weight of 497.44 g/mol. Its IUPAC name is (4'R,6'S,7'S)-13'-[(4S)-4-ethynyl-2-oxo-1,3-oxazolidin-3-yl]-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'R,6'S,7'S)-13'-[(4S)-4-ethynyl-2-oxo-1,3-oxazolidin-3-yl]-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 CID90283818
Molecular FormulaC23H20FN5O7
Molecular Weight497.44 g/mol
Exact Mass497.13
IUPAC Name(4'R,6'S,7'S)-13'-[(4S)-4-ethynyl-2-oxo-1,3-oxazolidin-3-yl]-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[C@H]1COC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIInChI=1S/C23H20FN5O7/c1-4-12-8-34-22(33)29(12)18-13-5-11-6-23(19(30)25-21(32)26-20(23)31)17-10(3)35-9(2)7-28(17)15(11)14(24)16(13)36-27-18/h1,5,9-10,12,17H,6-8H2,2-3H3,(H2,25,26,30,31,32)/t9-,10+,12+,17-/m1/s1
InChIKeyIZWZLLVPVLDUFH-YFEKEUHLSA-N
XLogP0.82
TPSA143.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-13'-[(4S)-4-ethynyl-2-oxo-1,3-oxazolidin-3-yl]-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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Related Compounds

Zoliflodacin
CID 76685216
(2R,4S,4aS)-rel-11-fluoro-2,4,8-trimethyl-1,2,4,4a-tetrahydro-2'H,6H-spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
CID 45381704
17'-Fluoro-4',6',13'-trimethylspiro[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 75114427
(2R,4S,4aS)-rel-8-amino-11-fluoro-2,4-dimethyl-1,2,4,4a-tetrahydro-2'H,6H-spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
CID 45381703
(4'R,6'S,7'S)-13'-(difluoromethyl)-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 58457005
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)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 58457146
11-Fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 67379447
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-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 67432866
(2R,4S,4aS)-8-chloro-11-fluoro-2,4-dimethyl-2,4,4a,6-tetrahydro-1H,1'H-spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione
CID 67432893
(4'R,6'S,7'S)-17'-fluoro-13'-methoxy-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 67433356
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(triazol-1-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 67433791
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-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 67434007

Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-13'-[(4S)-4-ethynyl-2-oxo-1,3-oxazolidin-3-yl]-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'R,6'S,7'S)-13'-[(4S)-4-ethynyl-2-oxo-1,3-oxazolidin-3-yl]-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 90283818) is (4'R,6'S,7'S)-13'-[(4S)-4-ethynyl-2-oxo-1,3-oxazolidin-3-yl]-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'R,6'S,7'S)-13'-[(4S)-4-ethynyl-2-oxo-1,3-oxazolidin-3-yl]-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'R,6'S,7'S)-13'-[(4S)-4-ethynyl-2-oxo-1,3-oxazolidin-3-yl]-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[C@H]1COC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31.
What is the InChIKey of (4'R,6'S,7'S)-13'-[(4S)-4-ethynyl-2-oxo-1,3-oxazolidin-3-yl]-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 IZWZLLVPVLDUFH-YFEKEUHLSA-N. The full InChI is InChI=1S/C23H20FN5O7/c1-4-12-8-34-22(33)29(12)18-13-5-11-6-23(19(30)25-21(32)26-20(23)31)17-10(3)35-9(2)7-28(17)15(11)14(24)16(13)36-27-18/h1,5,9-10,12,17H,6-8H2,2-3H3,(H2,25,26,30,31,32)/t9-,10+,12+,17-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-13'-[(4S)-4-ethynyl-2-oxo-1,3-oxazolidin-3-yl]-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'R,6'S,7'S)-13'-[(4S)-4-ethynyl-2-oxo-1,3-oxazolidin-3-yl]-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 497.44 g/mol, XLogP of 0.82, 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)-13'-[(4S)-4-ethynyl-2-oxo-1,3-oxazolidin-3-yl]-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 90283818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).