(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(4S)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4R)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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

C50H44F2N14O14 — CID 159238401

About (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(4S)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4R)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4S)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4R)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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 159238401) has the molecular formula C50H44F2N14O14 and a molecular weight of 1102.98 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(4S)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4R)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4S)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4R)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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: 159238401
• Molecular Formula: C50H44F2N14O14
• Molecular Weight: 1102.98 g/mol
• Exact Mass: 1102.31
• IUPAC Name: (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(4S)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4R)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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
• SMILES: C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5c5ncccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@H]5c5ncccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
• InChI: InChI=1S/2C25H22FN7O7/c2*1-10-8-32-16-12(7-25(18(32)11(2)39-10)21(34)29-23(36)30-22(25)35)6-13-17(15(16)26)40-31-20(13)33-14(9-38-24(33)37)19-27-4-3-5-28-19/h2*3-6,10-11,14,18H,7-9H2,1-2H3,(H2,29,30,34,35,36)/t10-,11+,14+,18-;10-,11+,14-,18-/m11/s1
• InChIKey: KTTUSXMUGKGONZ-OZNDKXKESA-N
• XLogP: 2.69
• TPSA: 338.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.98
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(4S)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4R)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4S)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4R)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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 159238401) is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(4S)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4R)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4S)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4R)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4S)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4R)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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)OC[C@@H]5c5ncccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@H]5c5ncccn5)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'-[(4S)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4R)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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 KTTUSXMUGKGONZ-OZNDKXKESA-N. The full InChI is InChI=1S/2C25H22FN7O7/c2*1-10-8-32-16-12(7-25(18(32)11(2)39-10)21(34)29-23(36)30-22(25)35)6-13-17(15(16)26)40-31-20(13)33-14(9-38-24(33)37)19-27-4-3-5-28-19/h2*3-6,10-11,14,18H,7-9H2,1-2H3,(H2,29,30,34,35,36)/t10-,11+,14+,18-;10-,11+,14-,18-/m11/s1.

What are the key properties of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(4S)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4R)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4S)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4R)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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 1102.98 g/mol, XLogP of 2.69, 4 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(4S)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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'-[(4R)-2-oxo-4-pyrimidin-2-yl-1,3-oxazolidin-3-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 159238401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).