(4'R,6'S)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-(oxan-4-yl)-2-oxo-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

C26H28FN5O8 — CID 144673308

IUPAC(4'R,6'S)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-(oxan-4-yl)-2-oxo-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
SMILESC[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@H]5C5CCOCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2[C@H](C)O1
InChIInChI=1S/C26H28FN5O8/c1-11-9-31-18-14(8-26(20(31)12(2)39-11)22(33)28-24(35)29-23(26)34)7-15-19(17(18)27)40-30-21(15)32-16(10-38-25(32)36)13-3-5-37-6-4-13/h7,11-13,16,20H,3-6,8-10H2,1-2H3,(H2,28,29,33,34,35)/t11-,12+,16+,20?/m1/s1
InChIKeyOJVBQPLPLOUYNK-DKDBUSNMSA-N
MW557.54 g/mol
LogP1.61
Rot. Bonds2

About (4'R,6'S)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-(oxan-4-yl)-2-oxo-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)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-(oxan-4-yl)-2-oxo-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 144673308) has the molecular formula C26H28FN5O8 and a molecular weight of 557.54 g/mol. Its IUPAC name is (4'R,6'S)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-(oxan-4-yl)-2-oxo-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)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-(oxan-4-yl)-2-oxo-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 CID144673308
Molecular FormulaC26H28FN5O8
Molecular Weight557.54 g/mol
Exact Mass557.19
IUPAC Name(4'R,6'S)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-(oxan-4-yl)-2-oxo-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
SMILESC[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@H]5C5CCOCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2[C@H](C)O1
InChIInChI=1S/C26H28FN5O8/c1-11-9-31-18-14(8-26(20(31)12(2)39-11)22(33)28-24(35)29-23(26)34)7-15-19(17(18)27)40-30-21(15)32-16(10-38-25(32)36)13-3-5-37-6-4-13/h7,11-13,16,20H,3-6,8-10H2,1-2H3,(H2,28,29,33,34,35)/t11-,12+,16+,20?/m1/s1
InChIKeyOJVBQPLPLOUYNK-DKDBUSNMSA-N
XLogP1.61
TPSA152.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.54
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4'R,6'S)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-(oxan-4-yl)-2-oxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-(oxan-4-yl)-2-oxo-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)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-(oxan-4-yl)-2-oxo-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 144673308) is (4'R,6'S)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-(oxan-4-yl)-2-oxo-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)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-(oxan-4-yl)-2-oxo-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)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-(oxan-4-yl)-2-oxo-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]5C5CCOCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2[C@H](C)O1.
What is the InChIKey of (4'R,6'S)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-(oxan-4-yl)-2-oxo-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 OJVBQPLPLOUYNK-DKDBUSNMSA-N. The full InChI is InChI=1S/C26H28FN5O8/c1-11-9-31-18-14(8-26(20(31)12(2)39-11)22(33)28-24(35)29-23(26)34)7-15-19(17(18)27)40-30-21(15)32-16(10-38-25(32)36)13-3-5-37-6-4-13/h7,11-13,16,20H,3-6,8-10H2,1-2H3,(H2,28,29,33,34,35)/t11-,12+,16+,20?/m1/s1.
What are the key properties of (4'R,6'S)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-(oxan-4-yl)-2-oxo-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)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-(oxan-4-yl)-2-oxo-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 557.54 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-(oxan-4-yl)-2-oxo-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 144673308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).