(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione

C20H16N4O3 — CID 27234921

IUPAC(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
SMILESCC1=NN(c2ccccc2)C(=O)[C@@]12O[C@]21C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C20H16N4O3/c1-13-19(17(25)23(21-13)15-9-5-3-6-10-15)20(27-19)14(2)22-24(18(20)26)16-11-7-4-8-12-16/h3-12H,1-2H3/t19-,20+
InChIKeyXJAFBOLYABJBRZ-BGYRXZFFSA-N
MW360.37 g/mol
LogP2.34
Rot. Bonds2

About (5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione

(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione (PubChem CID 27234921) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is (5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione.

Molecular Properties

Compound Name(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
PubChem CID27234921
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
SMILESCC1=NN(c2ccccc2)C(=O)[C@@]12O[C@]21C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C20H16N4O3/c1-13-19(17(25)23(21-13)15-9-5-3-6-10-15)20(27-19)14(2)22-24(18(20)26)16-11-7-4-8-12-16/h3-12H,1-2H3/t19-,20+
InChIKeyXJAFBOLYABJBRZ-BGYRXZFFSA-N
XLogP2.34
TPSA77.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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(5S,6S)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione?
The IUPAC name of (5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione (CID 27234921) is (5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione.
What is the SMILES notation for (5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione?
The canonical SMILES for (5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione is CC1=NN(c2ccccc2)C(=O)[C@@]12O[C@]21C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of (5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione?
The InChIKey is XJAFBOLYABJBRZ-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-13-19(17(25)23(21-13)15-9-5-3-6-10-15)20(27-19)14(2)22-24(18(20)26)16-11-7-4-8-12-16/h3-12H,1-2H3/t19-,20+.
What are the key properties of (5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione?
(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione has a molecular weight of 360.37 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione is sourced from PubChem (CID 27234921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).