(4'R,6'S,7'S)-13'-(2-bromo-1,3-thiazol-5-yl)-17'-chloro-4',6'-dimethylspiro[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

C20H16BrClN6O5S — CID 58457001

IUPAC(4'R,6'S,7'S)-13'-(2-bromo-1,3-thiazol-5-yl)-17'-chloro-4',6'-dimethylspiro[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(-c5cnc(Br)s5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C20H16BrClN6O5S/c1-6-5-28-13-8(3-20(15(28)7(2)32-6)16(29)25-19(31)26-17(20)30)24-12-11(9-4-23-18(21)34-9)27-33-14(12)10(13)22/h4,6-7,15H,3,5H2,1-2H3,(H2,25,26,29,30,31)/t6-,7+,15-/m1/s1
InChIKeyCIUFNFOXLZPCDB-FYHVHOSDSA-N
MW567.81 g/mol
LogP2.65
Rot. Bonds1

About (4'R,6'S,7'S)-13'-(2-bromo-1,3-thiazol-5-yl)-17'-chloro-4',6'-dimethylspiro[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)-13'-(2-bromo-1,3-thiazol-5-yl)-17'-chloro-4',6'-dimethylspiro[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 58457001) has the molecular formula C20H16BrClN6O5S and a molecular weight of 567.81 g/mol. Its IUPAC name is (4'R,6'S,7'S)-13'-(2-bromo-1,3-thiazol-5-yl)-17'-chloro-4',6'-dimethylspiro[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)-13'-(2-bromo-1,3-thiazol-5-yl)-17'-chloro-4',6'-dimethylspiro[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 CID58457001
Molecular FormulaC20H16BrClN6O5S
Molecular Weight567.81 g/mol
Exact Mass565.98
IUPAC Name(4'R,6'S,7'S)-13'-(2-bromo-1,3-thiazol-5-yl)-17'-chloro-4',6'-dimethylspiro[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(-c5cnc(Br)s5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C20H16BrClN6O5S/c1-6-5-28-13-8(3-20(15(28)7(2)32-6)16(29)25-19(31)26-17(20)30)24-12-11(9-4-23-18(21)34-9)27-33-14(12)10(13)22/h4,6-7,15H,3,5H2,1-2H3,(H2,25,26,29,30,31)/t6-,7+,15-/m1/s1
InChIKeyCIUFNFOXLZPCDB-FYHVHOSDSA-N
XLogP2.65
TPSA139.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.81
LogP ≤ 52.65
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)-13'-(2-bromo-1,3-thiazol-5-yl)-17'-chloro-4',6'-dimethylspiro[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)-13'-(2-bromo-1,3-thiazol-5-yl)-17'-chloro-4',6'-dimethylspiro[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)-13'-(2-bromo-1,3-thiazol-5-yl)-17'-chloro-4',6'-dimethylspiro[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 58457001) is (4'R,6'S,7'S)-13'-(2-bromo-1,3-thiazol-5-yl)-17'-chloro-4',6'-dimethylspiro[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)-13'-(2-bromo-1,3-thiazol-5-yl)-17'-chloro-4',6'-dimethylspiro[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)-13'-(2-bromo-1,3-thiazol-5-yl)-17'-chloro-4',6'-dimethylspiro[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(-c5cnc(Br)s5)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)-13'-(2-bromo-1,3-thiazol-5-yl)-17'-chloro-4',6'-dimethylspiro[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 CIUFNFOXLZPCDB-FYHVHOSDSA-N. The full InChI is InChI=1S/C20H16BrClN6O5S/c1-6-5-28-13-8(3-20(15(28)7(2)32-6)16(29)25-19(31)26-17(20)30)24-12-11(9-4-23-18(21)34-9)27-33-14(12)10(13)22/h4,6-7,15H,3,5H2,1-2H3,(H2,25,26,29,30,31)/t6-,7+,15-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-13'-(2-bromo-1,3-thiazol-5-yl)-17'-chloro-4',6'-dimethylspiro[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)-13'-(2-bromo-1,3-thiazol-5-yl)-17'-chloro-4',6'-dimethylspiro[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 567.81 g/mol, XLogP of 2.65, 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)-13'-(2-bromo-1,3-thiazol-5-yl)-17'-chloro-4',6'-dimethylspiro[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 58457001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).