(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1-methylimidazol-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

C21H20ClN7O5 — CID 58457031

IUPAC(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1-methylimidazol-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(-c5nccn5C)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H20ClN7O5/c1-8-7-29-14-10(6-21(16(29)9(2)33-8)18(30)25-20(32)26-19(21)31)24-12-13(17-23-4-5-28(17)3)27-34-15(12)11(14)22/h4-5,8-9,16H,6-7H2,1-3H3,(H2,25,26,30,31,32)/t8-,9+,16-/m1/s1
InChIKeyZYGQRIPEPFBYDM-YNEJBJPTSA-N
MW485.89 g/mol
LogP1.17
Rot. Bonds1

About (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1-methylimidazol-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-methylimidazol-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 58457031) has the molecular formula C21H20ClN7O5 and a molecular weight of 485.89 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1-methylimidazol-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-methylimidazol-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 CID58457031
Molecular FormulaC21H20ClN7O5
Molecular Weight485.89 g/mol
Exact Mass485.12
IUPAC Name(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1-methylimidazol-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(-c5nccn5C)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H20ClN7O5/c1-8-7-29-14-10(6-21(16(29)9(2)33-8)18(30)25-20(32)26-19(21)31)24-12-13(17-23-4-5-28(17)3)27-34-15(12)11(14)22/h4-5,8-9,16H,6-7H2,1-3H3,(H2,25,26,30,31,32)/t8-,9+,16-/m1/s1
InChIKeyZYGQRIPEPFBYDM-YNEJBJPTSA-N
XLogP1.17
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.89
LogP ≤ 51.17
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-methylimidazol-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-methylimidazol-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-methylimidazol-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 58457031) is (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1-methylimidazol-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-methylimidazol-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-methylimidazol-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(-c5nccn5C)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-methylimidazol-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 ZYGQRIPEPFBYDM-YNEJBJPTSA-N. The full InChI is InChI=1S/C21H20ClN7O5/c1-8-7-29-14-10(6-21(16(29)9(2)33-8)18(30)25-20(32)26-19(21)31)24-12-13(17-23-4-5-28(17)3)27-34-15(12)11(14)22/h4-5,8-9,16H,6-7H2,1-3H3,(H2,25,26,30,31,32)/t8-,9+,16-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1-methylimidazol-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-methylimidazol-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 485.89 g/mol, XLogP of 1.17, 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-methylimidazol-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 58457031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).