(4'S,6'R,7'R)-13'-[(4R)-4-benzyl-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

C28H26FN5O7 — CID 90284363

IUPAC(4'S,6'R,7'R)-13'-[(4R)-4-benzyl-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@H]1CN2c3c(cc4c(N5C(=O)OC[C@H]5Cc5ccccc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C28H26FN5O7/c1-13-11-33-20-16(10-28(22(33)14(2)40-13)24(35)30-26(37)31-25(28)36)9-18-21(19(20)29)41-32-23(18)34-17(12-39-27(34)38)8-15-6-4-3-5-7-15/h3-7,9,13-14,17,22H,8,10-12H2,1-2H3,(H2,30,31,35,36,37)/t13-,14+,17+,22-/m0/s1
InChIKeyJLXMYAJFQIXAQU-GMMBFLMDSA-N
MW563.54 g/mol
LogP2.43
Rot. Bonds3

About (4'S,6'R,7'R)-13'-[(4R)-4-benzyl-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'S,6'R,7'R)-13'-[(4R)-4-benzyl-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 90284363) has the molecular formula C28H26FN5O7 and a molecular weight of 563.54 g/mol. Its IUPAC name is (4'S,6'R,7'R)-13'-[(4R)-4-benzyl-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'S,6'R,7'R)-13'-[(4R)-4-benzyl-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 CID90284363
Molecular FormulaC28H26FN5O7
Molecular Weight563.54 g/mol
Exact Mass563.18
IUPAC Name(4'S,6'R,7'R)-13'-[(4R)-4-benzyl-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@H]1CN2c3c(cc4c(N5C(=O)OC[C@H]5Cc5ccccc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C28H26FN5O7/c1-13-11-33-20-16(10-28(22(33)14(2)40-13)24(35)30-26(37)31-25(28)36)9-18-21(19(20)29)41-32-23(18)34-17(12-39-27(34)38)8-15-6-4-3-5-7-15/h3-7,9,13-14,17,22H,8,10-12H2,1-2H3,(H2,30,31,35,36,37)/t13-,14+,17+,22-/m0/s1
InChIKeyJLXMYAJFQIXAQU-GMMBFLMDSA-N
XLogP2.43
TPSA143.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4'S,6'R,7'R)-13'-[(4R)-4-benzyl-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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Frequently Asked Questions

What is the IUPAC name of (4'S,6'R,7'R)-13'-[(4R)-4-benzyl-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'S,6'R,7'R)-13'-[(4R)-4-benzyl-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 90284363) is (4'S,6'R,7'R)-13'-[(4R)-4-benzyl-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'S,6'R,7'R)-13'-[(4R)-4-benzyl-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'S,6'R,7'R)-13'-[(4R)-4-benzyl-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@H]1CN2c3c(cc4c(N5C(=O)OC[C@H]5Cc5ccccc5)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)-13'-[(4R)-4-benzyl-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 JLXMYAJFQIXAQU-GMMBFLMDSA-N. The full InChI is InChI=1S/C28H26FN5O7/c1-13-11-33-20-16(10-28(22(33)14(2)40-13)24(35)30-26(37)31-25(28)36)9-18-21(19(20)29)41-32-23(18)34-17(12-39-27(34)38)8-15-6-4-3-5-7-15/h3-7,9,13-14,17,22H,8,10-12H2,1-2H3,(H2,30,31,35,36,37)/t13-,14+,17+,22-/m0/s1.
What are the key properties of (4'S,6'R,7'R)-13'-[(4R)-4-benzyl-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'S,6'R,7'R)-13'-[(4R)-4-benzyl-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 563.54 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S,6'R,7'R)-13'-[(4R)-4-benzyl-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 90284363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).