(4'R,6'S,7'S)-N-tert-butyl-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

C23H26FN5O6 — CID 67434302

IUPAC(4'R,6'S,7'S)-N-tert-butyl-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)NC(C)(C)C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H26FN5O6/c1-9-8-29-15-11(6-12-14(18(30)27-22(3,4)5)28-35-16(12)13(15)24)7-23(17(29)10(2)34-9)19(31)25-21(33)26-20(23)32/h6,9-10,17H,7-8H2,1-5H3,(H,27,30)(H2,25,26,31,32,33)/t9-,10+,17-/m1/s1
InChIKeyHJPGKODFWHZBKV-GPHJXTMHSA-N
MW487.49 g/mol
LogP1.39
Rot. Bonds1

About (4'R,6'S,7'S)-N-tert-butyl-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-tert-butyl-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 67434302) has the molecular formula C23H26FN5O6 and a molecular weight of 487.49 g/mol. Its IUPAC name is (4'R,6'S,7'S)-N-tert-butyl-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-tert-butyl-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 CID67434302
Molecular FormulaC23H26FN5O6
Molecular Weight487.49 g/mol
Exact Mass487.19
IUPAC Name(4'R,6'S,7'S)-N-tert-butyl-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)NC(C)(C)C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H26FN5O6/c1-9-8-29-15-11(6-12-14(18(30)27-22(3,4)5)28-35-16(12)13(15)24)7-23(17(29)10(2)34-9)19(31)25-21(33)26-20(23)32/h6,9-10,17H,7-8H2,1-5H3,(H,27,30)(H2,25,26,31,32,33)/t9-,10+,17-/m1/s1
InChIKeyHJPGKODFWHZBKV-GPHJXTMHSA-N
XLogP1.39
TPSA142.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 51.39
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-tert-butyl-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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Related Compounds

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CID 76685216
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CID 45381704
17'-Fluoro-4',6',13'-trimethylspiro[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 75114427
(2R,4S,4aS)-rel-8-amino-11-fluoro-2,4-dimethyl-1,2,4,4a-tetrahydro-2'H,6H-spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
CID 45381703
(4'R,6'S,7'S)-13'-(difluoromethyl)-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 58457005
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)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 58457146
11-Fluoro-2,4,8-trimethylspiro[1,2,3,4,4a,6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 67379447
(2R,4S,4aS)-8-chloro-11-fluoro-2,4-dimethyl-2,4,4a,6-tetrahydro-1H,1'H-spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione
CID 67432893
(4'R,6'S,7'S)-17'-fluoro-13'-methoxy-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 67433356
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CID 75114463
17'-Chloro-4',6',13'-trimethylspiro[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 77291204
(2R,4S,4aS)-11-Fluoro-2,4-dimethyl-8-(2-oxo-1,3-oxazolidin-3-yl)-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a][1,2]oxazolo[4,5-g]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
CID 90284582

Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-N-tert-butyl-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-tert-butyl-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 67434302) is (4'R,6'S,7'S)-N-tert-butyl-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-tert-butyl-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-tert-butyl-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)NC(C)(C)C)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-tert-butyl-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 HJPGKODFWHZBKV-GPHJXTMHSA-N. The full InChI is InChI=1S/C23H26FN5O6/c1-9-8-29-15-11(6-12-14(18(30)27-22(3,4)5)28-35-16(12)13(15)24)7-23(17(29)10(2)34-9)19(31)25-21(33)26-20(23)32/h6,9-10,17H,7-8H2,1-5H3,(H,27,30)(H2,25,26,31,32,33)/t9-,10+,17-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-N-tert-butyl-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-tert-butyl-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 487.49 g/mol, XLogP of 1.39, 1 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-tert-butyl-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 67434302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).