(4'R,6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-carboxamide

C21H20F3N5O6 — CID 45381877

IUPAC(4'R,6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-carboxamide
SMILESC[C@@H]1CN2c3c(cc4c(C(=O)NCC(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H20F3N5O6/c1-7-6-29-14-9(3-10-13(17(30)25-5-11(22)23)28-35-15(10)12(14)24)4-21(16(29)8(2)34-7)18(31)26-20(33)27-19(21)32/h3,7-8,11,16H,4-6H2,1-2H3,(H,25,30)(H2,26,27,31,32,33)/t7-,8+,16-/m1/s1
InChIKeyKZVFTFMKZAUXKO-WLOPVIGXSA-N
MW495.41 g/mol
LogP0.85
Rot. Bonds3

About (4'R,6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-carboxamide

(4'R,6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-carboxamide (PubChem CID 45381877) has the molecular formula C21H20F3N5O6 and a molecular weight of 495.41 g/mol. Its IUPAC name is (4'R,6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-carboxamide.

Molecular Properties

Compound Name(4'R,6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-carboxamide
PubChem CID45381877
Molecular FormulaC21H20F3N5O6
Molecular Weight495.41 g/mol
Exact Mass495.14
IUPAC Name(4'R,6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-carboxamide
SMILESC[C@@H]1CN2c3c(cc4c(C(=O)NCC(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H20F3N5O6/c1-7-6-29-14-9(3-10-13(17(30)25-5-11(22)23)28-35-15(10)12(14)24)4-21(16(29)8(2)34-7)18(31)26-20(33)27-19(21)32/h3,7-8,11,16H,4-6H2,1-2H3,(H,25,30)(H2,26,27,31,32,33)/t7-,8+,16-/m1/s1
InChIKeyKZVFTFMKZAUXKO-WLOPVIGXSA-N
XLogP0.85
TPSA142.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-carboxamide?
The IUPAC name of (4'R,6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-carboxamide (CID 45381877) is (4'R,6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-carboxamide.
What is the SMILES notation for (4'R,6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-carboxamide?
The canonical SMILES for (4'R,6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-carboxamide is C[C@@H]1CN2c3c(cc4c(C(=O)NCC(F)F)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)-N-(2,2-difluoroethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-carboxamide?
The InChIKey is KZVFTFMKZAUXKO-WLOPVIGXSA-N. The full InChI is InChI=1S/C21H20F3N5O6/c1-7-6-29-14-9(3-10-13(17(30)25-5-11(22)23)28-35-15(10)12(14)24)4-21(16(29)8(2)34-7)18(31)26-20(33)27-19(21)32/h3,7-8,11,16H,4-6H2,1-2H3,(H,25,30)(H2,26,27,31,32,33)/t7-,8+,16-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-carboxamide?
(4'R,6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-carboxamide has a molecular weight of 495.41 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-carboxamide is sourced from PubChem (CID 45381877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).