(4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-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

C25H21FN8O5 — CID 67433818

IUPAC(4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-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
SMILESC[C@H]1CN2c3c(cc4c(-n5cc(-c6ccncn6)cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C25H21FN8O5/c1-11-8-33-18-13(6-25(20(33)12(2)38-11)22(35)30-24(37)31-23(25)36)5-15-19(17(18)26)39-32-21(15)34-9-14(7-29-34)16-3-4-27-10-28-16/h3-5,7,9-12,20H,6,8H2,1-2H3,(H2,30,31,35,36,37)/t11-,12+,20-/m0/s1
InChIKeyPBAVYXFDEQFKSB-ZBUHCNDUSA-N
MW532.49 g/mol
LogP1.50
Rot. Bonds2

About (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-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

(4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-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 (PubChem CID 67433818) has the molecular formula C25H21FN8O5 and a molecular weight of 532.49 g/mol. Its IUPAC name is (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-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.

Molecular Properties

Compound Name(4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-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
PubChem CID67433818
Molecular FormulaC25H21FN8O5
Molecular Weight532.49 g/mol
Exact Mass532.16
IUPAC Name(4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-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
SMILESC[C@H]1CN2c3c(cc4c(-n5cc(-c6ccncn6)cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C25H21FN8O5/c1-11-8-33-18-13(6-25(20(33)12(2)38-11)22(35)30-24(37)31-23(25)36)5-15-19(17(18)26)39-32-21(15)34-9-14(7-29-34)16-3-4-27-10-28-16/h3-5,7,9-12,20H,6,8H2,1-2H3,(H2,30,31,35,36,37)/t11-,12+,20-/m0/s1
InChIKeyPBAVYXFDEQFKSB-ZBUHCNDUSA-N
XLogP1.50
TPSA157.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.49
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-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?
The IUPAC name of (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-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 67433818) is (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-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.
What is the SMILES notation for (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-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?
The canonical SMILES for (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-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 is C[C@H]1CN2c3c(cc4c(-n5cc(-c6ccncn6)cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1.
What is the InChIKey of (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-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?
The InChIKey is PBAVYXFDEQFKSB-ZBUHCNDUSA-N. The full InChI is InChI=1S/C25H21FN8O5/c1-11-8-33-18-13(6-25(20(33)12(2)38-11)22(35)30-24(37)31-23(25)36)5-15-19(17(18)26)39-32-21(15)34-9-14(7-29-34)16-3-4-27-10-28-16/h3-5,7,9-12,20H,6,8H2,1-2H3,(H2,30,31,35,36,37)/t11-,12+,20-/m0/s1.
What are the key properties of (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-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?
(4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-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 has a molecular weight of 532.49 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-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 is sourced from PubChem (CID 67433818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).