(4'R,6'S,7'S)-13'-(3-chloropyrazin-2-yl)-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

C22H18ClFN6O5 — CID 87398396

IUPAC(4'R,6'S,7'S)-13'-(3-chloropyrazin-2-yl)-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
SMILESC[C@@H]1CN2c3c(cc4c(-c5nccnc5Cl)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C22H18ClFN6O5/c1-8-7-30-15-10(6-22(17(30)9(2)34-8)19(31)27-21(33)28-20(22)32)5-11-13(29-35-16(11)12(15)24)14-18(23)26-4-3-25-14/h3-5,8-9,17H,6-7H2,1-2H3,(H2,27,28,31,32,33)/t8-,9+,17-/m1/s1
InChIKeyHXYBRUDRPDMKEK-KSRUKNBBSA-N
MW500.87 g/mol
LogP1.97
Rot. Bonds1

About (4'R,6'S,7'S)-13'-(3-chloropyrazin-2-yl)-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

(4'R,6'S,7'S)-13'-(3-chloropyrazin-2-yl)-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 (PubChem CID 87398396) has the molecular formula C22H18ClFN6O5 and a molecular weight of 500.87 g/mol. Its IUPAC name is (4'R,6'S,7'S)-13'-(3-chloropyrazin-2-yl)-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.

Molecular Properties

Compound Name(4'R,6'S,7'S)-13'-(3-chloropyrazin-2-yl)-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
PubChem CID87398396
Molecular FormulaC22H18ClFN6O5
Molecular Weight500.87 g/mol
Exact Mass500.10
IUPAC Name(4'R,6'S,7'S)-13'-(3-chloropyrazin-2-yl)-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
SMILESC[C@@H]1CN2c3c(cc4c(-c5nccnc5Cl)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C22H18ClFN6O5/c1-8-7-30-15-10(6-22(17(30)9(2)34-8)19(31)27-21(33)28-20(22)32)5-11-13(29-35-16(11)12(15)24)14-18(23)26-4-3-25-14/h3-5,8-9,17H,6-7H2,1-2H3,(H2,27,28,31,32,33)/t8-,9+,17-/m1/s1
InChIKeyHXYBRUDRPDMKEK-KSRUKNBBSA-N
XLogP1.97
TPSA139.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.87
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-13'-(3-chloropyrazin-2-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-13'-(3-chloropyrazin-2-yl)-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?
The IUPAC name of (4'R,6'S,7'S)-13'-(3-chloropyrazin-2-yl)-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 87398396) is (4'R,6'S,7'S)-13'-(3-chloropyrazin-2-yl)-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.
What is the SMILES notation for (4'R,6'S,7'S)-13'-(3-chloropyrazin-2-yl)-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?
The canonical SMILES for (4'R,6'S,7'S)-13'-(3-chloropyrazin-2-yl)-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 is C[C@@H]1CN2c3c(cc4c(-c5nccnc5Cl)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)-13'-(3-chloropyrazin-2-yl)-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?
The InChIKey is HXYBRUDRPDMKEK-KSRUKNBBSA-N. The full InChI is InChI=1S/C22H18ClFN6O5/c1-8-7-30-15-10(6-22(17(30)9(2)34-8)19(31)27-21(33)28-20(22)32)5-11-13(29-35-16(11)12(15)24)14-18(23)26-4-3-25-14/h3-5,8-9,17H,6-7H2,1-2H3,(H2,27,28,31,32,33)/t8-,9+,17-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-13'-(3-chloropyrazin-2-yl)-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?
(4'R,6'S,7'S)-13'-(3-chloropyrazin-2-yl)-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 has a molecular weight of 500.87 g/mol, XLogP of 1.97, 1 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-chloropyrazin-2-yl)-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 is sourced from PubChem (CID 87398396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).