(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

C22H21FN6O5 — CID 58457120

IUPAC(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
SMILESCc1ncn(-c2noc3c(F)c4c(cc23)CC2(C(=O)CC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1
InChIInChI=1S/C22H21FN6O5/c1-9-7-28-17-12(4-13-18(16(17)23)34-27-20(13)29-8-24-11(3)26-29)6-22(19(28)10(2)33-9)14(30)5-15(31)25-21(22)32/h4,8-10,19H,5-7H2,1-3H3,(H,25,31,32)/t9-,10+,19-,22?/m1/s1
InChIKeyRZHBDGYHENQRPU-YNSSFCFFSA-N
MW468.45 g/mol
LogP1.00
Rot. Bonds1

About (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

(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 (PubChem CID 58457120) has the molecular formula C22H21FN6O5 and a molecular weight of 468.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58457120
Molecular FormulaC22H21FN6O5
Molecular Weight468.45 g/mol
Exact Mass468.16
IUPAC Name(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
SMILESCc1ncn(-c2noc3c(F)c4c(cc23)CC2(C(=O)CC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1
InChIInChI=1S/C22H21FN6O5/c1-9-7-28-17-12(4-13-18(16(17)23)34-27-20(13)29-8-24-11(3)26-29)6-22(19(28)10(2)33-9)14(30)5-15(31)25-21(22)32/h4,8-10,19H,5-7H2,1-3H3,(H,25,31,32)/t9-,10+,19-,22?/m1/s1
InChIKeyRZHBDGYHENQRPU-YNSSFCFFSA-N
XLogP1.00
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(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 with MolForge

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Related Compounds

(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
(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)-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
(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-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
(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
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
(4'S,6'R,7'R)-13'-(azepan-1-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 67433972
(4'R,6'S,7'S)-17'-fluoro-13'-(2-hydroxy-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 163469528
(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
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-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 76685216

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncn(-c2noc3c(F)c4c(cc23)CC2(C(=O)CC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1.
What is the InChIKey of (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?
The InChIKey is RZHBDGYHENQRPU-YNSSFCFFSA-N. The full InChI is InChI=1S/C22H21FN6O5/c1-9-7-28-17-12(4-13-18(16(17)23)34-27-20(13)29-8-24-11(3)26-29)6-22(19(28)10(2)33-9)14(30)5-15(31)25-21(22)32/h4,8-10,19H,5-7H2,1-3H3,(H,25,31,32)/t9-,10+,19-,22?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.45 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58457120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).