(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyrazin-2-ylspiro[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

C21H18ClN7O5 — CID 58457020

IUPAC(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyrazin-2-ylspiro[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(-c5cnccn5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H18ClN7O5/c1-8-7-29-15-10(5-21(17(29)9(2)33-8)18(30)26-20(32)27-19(21)31)25-14-13(11-6-23-3-4-24-11)28-34-16(14)12(15)22/h3-4,6,8-9,17H,5,7H2,1-2H3,(H2,26,27,30,31,32)/t8-,9+,17-/m1/s1
InChIKeyMLUMGPJGZNWNJU-KSRUKNBBSA-N
MW483.87 g/mol
LogP1.22
Rot. Bonds1

About (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyrazin-2-ylspiro[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'-pyrazin-2-ylspiro[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 58457020) has the molecular formula C21H18ClN7O5 and a molecular weight of 483.87 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyrazin-2-ylspiro[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'-pyrazin-2-ylspiro[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 CID58457020
Molecular FormulaC21H18ClN7O5
Molecular Weight483.87 g/mol
Exact Mass483.11
IUPAC Name(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyrazin-2-ylspiro[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(-c5cnccn5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H18ClN7O5/c1-8-7-29-15-10(5-21(17(29)9(2)33-8)18(30)26-20(32)27-19(21)31)25-14-13(11-6-23-3-4-24-11)28-34-16(14)12(15)22/h3-4,6,8-9,17H,5,7H2,1-2H3,(H2,26,27,30,31,32)/t8-,9+,17-/m1/s1
InChIKeyMLUMGPJGZNWNJU-KSRUKNBBSA-N
XLogP1.22
TPSA152.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.87
LogP ≤ 51.22
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'-pyrazin-2-ylspiro[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'-pyrazin-2-ylspiro[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'-pyrazin-2-ylspiro[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 58457020) is (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyrazin-2-ylspiro[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'-pyrazin-2-ylspiro[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'-pyrazin-2-ylspiro[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(-c5cnccn5)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'-pyrazin-2-ylspiro[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 MLUMGPJGZNWNJU-KSRUKNBBSA-N. The full InChI is InChI=1S/C21H18ClN7O5/c1-8-7-29-15-10(5-21(17(29)9(2)33-8)18(30)26-20(32)27-19(21)31)25-14-13(11-6-23-3-4-24-11)28-34-16(14)12(15)22/h3-4,6,8-9,17H,5,7H2,1-2H3,(H2,26,27,30,31,32)/t8-,9+,17-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyrazin-2-ylspiro[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'-pyrazin-2-ylspiro[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 483.87 g/mol, XLogP of 1.22, 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'-pyrazin-2-ylspiro[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 58457020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).