(4'R,6'S,7'S)-13'-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-3'-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

C23H21F3N6O5 — CID 118085267

IUPAC(4'R,6'S,7'S)-13'-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-3'-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
SMILESCc1cc(C(F)F)nn1-c1noc2cc3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)C(F)N31
InChIInChI=1S/C23H21F3N6O5/c1-8-4-13(17(24)25)29-32(8)19-12-5-11-7-23(20(33)27-22(35)28-21(23)34)16-9(2)36-10(3)18(26)31(16)14(11)6-15(12)37-30-19/h4-6,9-10,16-18H,7H2,1-3H3,(H2,27,28,33,34,35)/t9-,10+,16+,18?/m0/s1
InChIKeyUYTXIGZYLKQPOU-BQEBMAOYSA-N
MW518.45 g/mol
LogP2.45
Rot. Bonds2

About (4'R,6'S,7'S)-13'-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-3'-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

(4'R,6'S,7'S)-13'-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-3'-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 (PubChem CID 118085267) has the molecular formula C23H21F3N6O5 and a molecular weight of 518.45 g/mol. Its IUPAC name is (4'R,6'S,7'S)-13'-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-3'-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.

Molecular Properties

Compound Name(4'R,6'S,7'S)-13'-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-3'-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
PubChem CID118085267
Molecular FormulaC23H21F3N6O5
Molecular Weight518.45 g/mol
Exact Mass518.15
IUPAC Name(4'R,6'S,7'S)-13'-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-3'-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
SMILESCc1cc(C(F)F)nn1-c1noc2cc3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)C(F)N31
InChIInChI=1S/C23H21F3N6O5/c1-8-4-13(17(24)25)29-32(8)19-12-5-11-7-23(20(33)27-22(35)28-21(23)34)16-9(2)36-10(3)18(26)31(16)14(11)6-15(12)37-30-19/h4-6,9-10,16-18H,7H2,1-3H3,(H2,27,28,33,34,35)/t9-,10+,16+,18?/m0/s1
InChIKeyUYTXIGZYLKQPOU-BQEBMAOYSA-N
XLogP2.45
TPSA131.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-13'-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-3'-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-13'-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-3'-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?
The IUPAC name of (4'R,6'S,7'S)-13'-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-3'-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 118085267) is (4'R,6'S,7'S)-13'-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-3'-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.
What is the SMILES notation for (4'R,6'S,7'S)-13'-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-3'-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?
The canonical SMILES for (4'R,6'S,7'S)-13'-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-3'-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 is Cc1cc(C(F)F)nn1-c1noc2cc3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)C(F)N31.
What is the InChIKey of (4'R,6'S,7'S)-13'-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-3'-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?
The InChIKey is UYTXIGZYLKQPOU-BQEBMAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O5/c1-8-4-13(17(24)25)29-32(8)19-12-5-11-7-23(20(33)27-22(35)28-21(23)34)16-9(2)36-10(3)18(26)31(16)14(11)6-15(12)37-30-19/h4-6,9-10,16-18H,7H2,1-3H3,(H2,27,28,33,34,35)/t9-,10+,16+,18?/m0/s1.
What are the key properties of (4'R,6'S,7'S)-13'-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-3'-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?
(4'R,6'S,7'S)-13'-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-3'-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 has a molecular weight of 518.45 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-13'-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-3'-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 is sourced from PubChem (CID 118085267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).