(4'R,6'S,7'S)-17'-fluoro-13'-[(4R)-4-(fluoromethyl)-2-oxo-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

C22H21F2N5O7 — CID 90284499

IUPAC(4'R,6'S,7'S)-17'-fluoro-13'-[(4R)-4-(fluoromethyl)-2-oxo-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(N5C(=O)OC[C@@H]5CF)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C22H21F2N5O7/c1-8-6-28-14-10(4-22(16(28)9(2)35-8)18(30)25-20(32)26-19(22)31)3-12-15(13(14)24)36-27-17(12)29-11(5-23)7-34-21(29)33/h3,8-9,11,16H,4-7H2,1-2H3,(H2,25,26,30,31,32)/t8-,9+,11+,16-/m1/s1
InChIKeyJNJGZKRINBALGC-KFAJUKFASA-N
MW505.43 g/mol
LogP1.15
Rot. Bonds2

About (4'R,6'S,7'S)-17'-fluoro-13'-[(4R)-4-(fluoromethyl)-2-oxo-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'-[(4R)-4-(fluoromethyl)-2-oxo-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 90284499) has the molecular formula C22H21F2N5O7 and a molecular weight of 505.43 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-13'-[(4R)-4-(fluoromethyl)-2-oxo-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'-[(4R)-4-(fluoromethyl)-2-oxo-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 CID90284499
Molecular FormulaC22H21F2N5O7
Molecular Weight505.43 g/mol
Exact Mass505.14
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-13'-[(4R)-4-(fluoromethyl)-2-oxo-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(N5C(=O)OC[C@@H]5CF)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C22H21F2N5O7/c1-8-6-28-14-10(4-22(16(28)9(2)35-8)18(30)25-20(32)26-19(22)31)3-12-15(13(14)24)36-27-17(12)29-11(5-23)7-34-21(29)33/h3,8-9,11,16H,4-7H2,1-2H3,(H2,25,26,30,31,32)/t8-,9+,11+,16-/m1/s1
InChIKeyJNJGZKRINBALGC-KFAJUKFASA-N
XLogP1.15
TPSA143.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-17'-fluoro-13'-[(4R)-4-(fluoromethyl)-2-oxo-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'-[(4R)-4-(fluoromethyl)-2-oxo-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'-[(4R)-4-(fluoromethyl)-2-oxo-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 90284499) is (4'R,6'S,7'S)-17'-fluoro-13'-[(4R)-4-(fluoromethyl)-2-oxo-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'-[(4R)-4-(fluoromethyl)-2-oxo-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'-[(4R)-4-(fluoromethyl)-2-oxo-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(N5C(=O)OC[C@@H]5CF)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'-[(4R)-4-(fluoromethyl)-2-oxo-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 JNJGZKRINBALGC-KFAJUKFASA-N. The full InChI is InChI=1S/C22H21F2N5O7/c1-8-6-28-14-10(4-22(16(28)9(2)35-8)18(30)25-20(32)26-19(22)31)3-12-15(13(14)24)36-27-17(12)29-11(5-23)7-34-21(29)33/h3,8-9,11,16H,4-7H2,1-2H3,(H2,25,26,30,31,32)/t8-,9+,11+,16-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-13'-[(4R)-4-(fluoromethyl)-2-oxo-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'-[(4R)-4-(fluoromethyl)-2-oxo-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 505.43 g/mol, XLogP of 1.15, 2 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)-17'-fluoro-13'-[(4R)-4-(fluoromethyl)-2-oxo-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 90284499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).