(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

C21H21FN4O6 — CID 58457016

IUPAC(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
SMILESCNC(=O)c1noc2c(F)c3c(cc12)CC1(C(=O)CC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIInChI=1S/C21H21FN4O6/c1-8-7-26-16-10(4-11-15(19(29)23-3)25-32-17(11)14(16)22)6-21(18(26)9(2)31-8)12(27)5-13(28)24-20(21)30/h4,8-9,18H,5-7H2,1-3H3,(H,23,29)(H,24,28,30)/t8-,9+,18-,21?/m1/s1
InChIKeyNEYIDXSXSQEHQX-WAPVCHIDSA-N
MW444.42 g/mol
LogP0.47
Rot. Bonds1

About (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

(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 (PubChem CID 58457016) has the molecular formula C21H21FN4O6 and a molecular weight of 444.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58457016
Molecular FormulaC21H21FN4O6
Molecular Weight444.42 g/mol
Exact Mass444.14
IUPAC Name(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
SMILESCNC(=O)c1noc2c(F)c3c(cc12)CC1(C(=O)CC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIInChI=1S/C21H21FN4O6/c1-8-7-26-16-10(4-11-15(19(29)23-3)25-32-17(11)14(16)22)6-21(18(26)9(2)31-8)12(27)5-13(28)24-20(21)30/h4,8-9,18H,5-7H2,1-3H3,(H,23,29)(H,24,28,30)/t8-,9+,18-,21?/m1/s1
InChIKeyNEYIDXSXSQEHQX-WAPVCHIDSA-N
XLogP0.47
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-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 with MolForge

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Related Compounds

(4'R,6'S,7'S)-17'-fluoro-N-(2-methoxyethyl)-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 45381964
(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-(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,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
(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
N-(cyclohexylmethyl)-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 77291413
(4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-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 67433460
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)-17'-fluoro-N-methoxy-N,4',6'-trimethyl-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 87398279
(4'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-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 67432930
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)c1noc2c(F)c3c(cc12)CC1(C(=O)CC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31.
What is the InChIKey of (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?
The InChIKey is NEYIDXSXSQEHQX-WAPVCHIDSA-N. The full InChI is InChI=1S/C21H21FN4O6/c1-8-7-26-16-10(4-11-15(19(29)23-3)25-32-17(11)14(16)22)6-21(18(26)9(2)31-8)12(27)5-13(28)24-20(21)30/h4,8-9,18H,5-7H2,1-3H3,(H,23,29)(H,24,28,30)/t8-,9+,18-,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.42 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58457016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).