(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-oxo-1H-pyrimidin-6-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

C22H19FN6O6 — CID 67433869

IUPAC(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-oxo-1H-pyrimidin-6-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(-c5ccnc(=O)[nH]5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C22H19FN6O6/c1-8-7-29-15-10(6-22(17(29)9(2)34-8)18(30)26-21(33)27-19(22)31)5-11-14(28-35-16(11)13(15)23)12-3-4-24-20(32)25-12/h3-5,8-9,17H,6-7H2,1-2H3,(H,24,25,32)(H2,26,27,30,31,33)/t8-,9+,17-/m1/s1
InChIKeyDFIJENIBCXNIGZ-KSRUKNBBSA-N
MW482.43 g/mol
LogP0.61
Rot. Bonds1

About (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-oxo-1H-pyrimidin-6-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'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-oxo-1H-pyrimidin-6-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 67433869) has the molecular formula C22H19FN6O6 and a molecular weight of 482.43 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-oxo-1H-pyrimidin-6-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'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-oxo-1H-pyrimidin-6-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 CID67433869
Molecular FormulaC22H19FN6O6
Molecular Weight482.43 g/mol
Exact Mass482.14
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-oxo-1H-pyrimidin-6-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(-c5ccnc(=O)[nH]5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C22H19FN6O6/c1-8-7-29-15-10(6-22(17(29)9(2)34-8)18(30)26-21(33)27-19(22)31)5-11-14(28-35-16(11)13(15)23)12-3-4-24-20(32)25-12/h3-5,8-9,17H,6-7H2,1-2H3,(H,24,25,32)(H2,26,27,30,31,33)/t8-,9+,17-/m1/s1
InChIKeyDFIJENIBCXNIGZ-KSRUKNBBSA-N
XLogP0.61
TPSA159.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-oxo-1H-pyrimidin-6-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'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-oxo-1H-pyrimidin-6-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'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-oxo-1H-pyrimidin-6-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 67433869) is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-oxo-1H-pyrimidin-6-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'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-oxo-1H-pyrimidin-6-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'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-oxo-1H-pyrimidin-6-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(-c5ccnc(=O)[nH]5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-oxo-1H-pyrimidin-6-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 DFIJENIBCXNIGZ-KSRUKNBBSA-N. The full InChI is InChI=1S/C22H19FN6O6/c1-8-7-29-15-10(6-22(17(29)9(2)34-8)18(30)26-21(33)27-19(22)31)5-11-14(28-35-16(11)13(15)23)12-3-4-24-20(32)25-12/h3-5,8-9,17H,6-7H2,1-2H3,(H,24,25,32)(H2,26,27,30,31,33)/t8-,9+,17-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-oxo-1H-pyrimidin-6-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'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-oxo-1H-pyrimidin-6-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 482.43 g/mol, XLogP of 0.61, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(2-oxo-1H-pyrimidin-6-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 67433869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).