(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-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

C21H19ClN6O5S — CID 58457141

IUPAC(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-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
SMILESCc1cnc(-c2noc3c(Cl)c4c(nc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)s1
InChIInChI=1S/C21H19ClN6O5S/c1-7-6-28-14-10(4-21(16(28)9(3)32-7)18(29)25-20(31)26-19(21)30)24-12-13(17-23-5-8(2)34-17)27-33-15(12)11(14)22/h5,7,9,16H,4,6H2,1-3H3,(H2,25,26,29,30,31)/t7-,9+,16-/m1/s1
InChIKeySVQBHXGGUYGYIA-MOPLLDQZSA-N
MW502.94 g/mol
LogP2.20
Rot. Bonds1

About (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-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'-(5-methyl-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 58457141) has the molecular formula C21H19ClN6O5S and a molecular weight of 502.94 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-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'-(5-methyl-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 CID58457141
Molecular FormulaC21H19ClN6O5S
Molecular Weight502.94 g/mol
Exact Mass502.08
IUPAC Name(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-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
SMILESCc1cnc(-c2noc3c(Cl)c4c(nc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)s1
InChIInChI=1S/C21H19ClN6O5S/c1-7-6-28-14-10(4-21(16(28)9(3)32-7)18(29)25-20(31)26-19(21)30)24-12-13(17-23-5-8(2)34-17)27-33-15(12)11(14)22/h5,7,9,16H,4,6H2,1-3H3,(H2,25,26,29,30,31)/t7-,9+,16-/m1/s1
InChIKeySVQBHXGGUYGYIA-MOPLLDQZSA-N
XLogP2.20
TPSA139.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.94
LogP ≤ 52.20
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'-(5-methyl-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'-(5-methyl-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'-(5-methyl-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 58457141) is (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-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'-(5-methyl-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'-(5-methyl-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 Cc1cnc(-c2noc3c(Cl)c4c(nc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)s1.
What is the InChIKey of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-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 SVQBHXGGUYGYIA-MOPLLDQZSA-N. The full InChI is InChI=1S/C21H19ClN6O5S/c1-7-6-28-14-10(4-21(16(28)9(3)32-7)18(29)25-20(31)26-19(21)30)24-12-13(17-23-5-8(2)34-17)27-33-15(12)11(14)22/h5,7,9,16H,4,6H2,1-3H3,(H2,25,26,29,30,31)/t7-,9+,16-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-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'-(5-methyl-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 502.94 g/mol, XLogP of 2.20, 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'-(5-methyl-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 58457141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).