(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione

C23H22FN5O5 — CID 58457125

IUPAC(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
SMILESC[C@@H]1CN2c3c(cc4c(-c5cn(C)cn5)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H22FN5O5/c1-10-7-29-19-12(4-13-18(14-8-28(3)9-25-14)27-34-20(13)17(19)24)6-23(21(29)11(2)33-10)15(30)5-16(31)26-22(23)32/h4,8-11,21H,5-7H2,1-3H3,(H,26,31,32)/t10-,11+,21-,23?/m1/s1
InChIKeyKCQWATHPPPIBFQ-GWUKSUDGSA-N
MW467.46 g/mol
LogP1.51
Rot. Bonds1

About (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione

(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione (PubChem CID 58457125) has the molecular formula C23H22FN5O5 and a molecular weight of 467.46 g/mol. Its IUPAC name is (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione.

Molecular Properties

Compound Name(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
PubChem CID58457125
Molecular FormulaC23H22FN5O5
Molecular Weight467.46 g/mol
Exact Mass467.16
IUPAC Name(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
SMILESC[C@@H]1CN2c3c(cc4c(-c5cn(C)cn5)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H22FN5O5/c1-10-7-29-19-12(4-13-18(14-8-28(3)9-25-14)27-34-20(13)17(19)24)6-23(21(29)11(2)33-10)15(30)5-16(31)26-22(23)32/h4,8-11,21H,5-7H2,1-3H3,(H,26,31,32)/t10-,11+,21-,23?/m1/s1
InChIKeyKCQWATHPPPIBFQ-GWUKSUDGSA-N
XLogP1.51
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione with MolForge

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Related Compounds

(4R,6S,7R)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-2-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
CID 58457121
(4R,6S,7S)-13-(6-chloropyrazin-2-yl)-17-fluoro-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
CID 58457086
(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(3-methyl-1,2,4-triazol-1-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
CID 58457120
2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
CID 58457159
(4R,6S,7S)-17-fluoro-13-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
CID 58457122
(4R,6S,7S)-17-fluoro-N,4,6-trimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-carboxamide
CID 58457016
(4'R,6'S,7'S)-13'-[6-(dimethylamino)pyrazin-2-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 67431681
4-[(4'R,6'S,7'S)-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'-yl]pyrimidine-2-carbonitrile
CID 45254029
(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-phenylmethoxyspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
CID 58457151
17'-fluoro-4',6'-dimethyl-13'-(5-methylsulfanylpyrazin-2-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 77291463
(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1H-1,2,4-triazol-2-ium-2-ylmethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
CID 158249145
(4'S,6'R,7'R)-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 67432993

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
The IUPAC name of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione (CID 58457125) is (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione.
What is the SMILES notation for (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
The canonical SMILES for (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione is C[C@@H]1CN2c3c(cc4c(-c5cn(C)cn5)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
The InChIKey is KCQWATHPPPIBFQ-GWUKSUDGSA-N. The full InChI is InChI=1S/C23H22FN5O5/c1-10-7-29-19-12(4-13-18(14-8-28(3)9-25-14)27-34-20(13)17(19)24)6-23(21(29)11(2)33-10)15(30)5-16(31)26-22(23)32/h4,8-11,21H,5-7H2,1-3H3,(H,26,31,32)/t10-,11+,21-,23?/m1/s1.
What are the key properties of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione has a molecular weight of 467.46 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione is sourced from PubChem (CID 58457125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).