(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione

C20H17ClN6O5S — CID 58457040

IUPAC(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(nc4c(-c5nccs5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C20H17ClN6O5S/c1-7-6-27-13-9(23-11-12(16-22-3-4-33-16)26-32-14(11)10(13)21)5-20(15(27)8(2)31-7)17(28)24-19(30)25-18(20)29/h3-4,7-8,15H,5-6H2,1-2H3,(H2,24,25,28,29,30)/t7-,8+,15-/m1/s1
InChIKeyYXMRPTNKUBGVMH-VGZKNDNBSA-N
MW488.91 g/mol
LogP1.89
Rot. Bonds1

About (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione

(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione (PubChem CID 58457040) has the molecular formula C20H17ClN6O5S and a molecular weight of 488.91 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione.

Molecular Properties

Compound Name(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
PubChem CID58457040
Molecular FormulaC20H17ClN6O5S
Molecular Weight488.91 g/mol
Exact Mass488.07
IUPAC Name(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(nc4c(-c5nccs5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C20H17ClN6O5S/c1-7-6-27-13-9(23-11-12(16-22-3-4-33-16)26-32-14(11)10(13)21)5-20(15(27)8(2)31-7)17(28)24-19(30)25-18(20)29/h3-4,7-8,15H,5-6H2,1-2H3,(H2,24,25,28,29,30)/t7-,8+,15-/m1/s1
InChIKeyYXMRPTNKUBGVMH-VGZKNDNBSA-N
XLogP1.89
TPSA139.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.91
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-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'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The IUPAC name of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione (CID 58457040) is (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione.
What is the SMILES notation for (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The canonical SMILES for (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione is C[C@@H]1CN2c3c(nc4c(-c5nccs5)noc4c3Cl)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'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The InChIKey is YXMRPTNKUBGVMH-VGZKNDNBSA-N. The full InChI is InChI=1S/C20H17ClN6O5S/c1-7-6-27-13-9(23-11-12(16-22-3-4-33-16)26-32-14(11)10(13)21)5-20(15(27)8(2)31-7)17(28)24-19(30)25-18(20)29/h3-4,7-8,15H,5-6H2,1-2H3,(H2,24,25,28,29,30)/t7-,8+,15-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione has a molecular weight of 488.91 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione is sourced from PubChem (CID 58457040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).