(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(propylamino)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

C22H25FN4O5 — CID 58457033

IUPAC(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(propylamino)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
SMILESCCCNc1noc2c(F)c3c(cc12)CC1(C(=O)CC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIInChI=1S/C22H25FN4O5/c1-4-5-24-20-13-6-12-8-22(14(28)7-15(29)25-21(22)30)19-11(3)31-10(2)9-27(19)17(12)16(23)18(13)32-26-20/h6,10-11,19H,4-5,7-9H2,1-3H3,(H,24,26)(H,25,29,30)/t10-,11+,19-,22?/m1/s1
InChIKeyXMJRVIPCGICBBA-NYVBLYSGSA-N
MW444.46 g/mol
LogP1.93
Rot. Bonds3

About (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(propylamino)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-(propylamino)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 58457033) has the molecular formula C22H25FN4O5 and a molecular weight of 444.46 g/mol. Its IUPAC name is (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(propylamino)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-(propylamino)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 CID58457033
Molecular FormulaC22H25FN4O5
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(propylamino)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
SMILESCCCNc1noc2c(F)c3c(cc12)CC1(C(=O)CC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIInChI=1S/C22H25FN4O5/c1-4-5-24-20-13-6-12-8-22(14(28)7-15(29)25-21(22)30)19-11(3)31-10(2)9-27(19)17(12)16(23)18(13)32-26-20/h6,10-11,19H,4-5,7-9H2,1-3H3,(H,24,26)(H,25,29,30)/t10-,11+,19-,22?/m1/s1
InChIKeyXMJRVIPCGICBBA-NYVBLYSGSA-N
XLogP1.93
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 51.93
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-4,6-dimethyl-13-(propylamino)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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Zoliflodacin
CID 76685216
(2R,4S,4aS)-rel-11-fluoro-2,4,8-trimethyl-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 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
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-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 67432866
(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
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(triazol-1-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 67433791
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-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 67434007

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(propylamino)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-(propylamino)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 58457033) is (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(propylamino)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-(propylamino)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-(propylamino)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 CCCNc1noc2c(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-4,6-dimethyl-13-(propylamino)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 XMJRVIPCGICBBA-NYVBLYSGSA-N. The full InChI is InChI=1S/C22H25FN4O5/c1-4-5-24-20-13-6-12-8-22(14(28)7-15(29)25-21(22)30)19-11(3)31-10(2)9-27(19)17(12)16(23)18(13)32-26-20/h6,10-11,19H,4-5,7-9H2,1-3H3,(H,24,26)(H,25,29,30)/t10-,11+,19-,22?/m1/s1.
What are the key properties of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(propylamino)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-(propylamino)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 444.46 g/mol, XLogP of 1.93, 3 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-4,6-dimethyl-13-(propylamino)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 58457033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).