(6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione

C20H13Cl2N3O2 — CID 10524893

IUPAC(6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione
SMILESO=C1[C@H]2Cc3cc4nc(Cl)c(Cl)nc4cc3C[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C20H13Cl2N3O2/c21-17-18(22)24-16-9-11-7-14-13(6-10(11)8-15(16)23-17)19(26)25(20(14)27)12-4-2-1-3-5-12/h1-5,8-9,13-14H,6-7H2/t13-,14+
InChIKeyVVXYQIAABQQMCN-OKILXGFUSA-N
MW398.25 g/mol
LogP3.84
Rot. Bonds1

About (6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione

(6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione (PubChem CID 10524893) has the molecular formula C20H13Cl2N3O2 and a molecular weight of 398.25 g/mol. Its IUPAC name is (6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione.

Molecular Properties

Compound Name(6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione
PubChem CID10524893
Molecular FormulaC20H13Cl2N3O2
Molecular Weight398.25 g/mol
Exact Mass397.04
IUPAC Name(6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione
SMILESO=C1[C@H]2Cc3cc4nc(Cl)c(Cl)nc4cc3C[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C20H13Cl2N3O2/c21-17-18(22)24-16-9-11-7-14-13(6-10(11)8-15(16)23-17)19(26)25(20(14)27)12-4-2-1-3-5-12/h1-5,8-9,13-14H,6-7H2/t13-,14+
InChIKeyVVXYQIAABQQMCN-OKILXGFUSA-N
XLogP3.84
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(6aR,9aS)-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione
CID 10544319
2-phenyl-3a,4,11,11a-tetrahydronaphtho[2,3-f]isoindole-1,3-dione
CID 10980346
2'-phenylspiro[3,4-dihydronaphthalene-1,7'-3a,4,6,8,10,10a-hexahydroindeno[5,6-f]isoindole]-1',2,3'-trione
CID 138982800
methyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate
CID 11165451
2-phenyl-5-propan-2-ylidene-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrole-1,3-dione
CID 620418
7-phenyl-2,3,5,5a,8a,9-hexahydro-[1,4]dioxino[2,3-f]isoindole-6,8-dione
CID 102204081
(12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione
CID 15194241
(3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11862907
(3aR,5S,6R,7aS)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98120036
(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98343423
2-[2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)phenyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
CID 118651397
dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate
CID 12814576

Frequently Asked Questions

What is the IUPAC name of (6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione?
The IUPAC name of (6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione (CID 10524893) is (6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione.
What is the SMILES notation for (6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione?
The canonical SMILES for (6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione is O=C1[C@H]2Cc3cc4nc(Cl)c(Cl)nc4cc3C[C@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione?
The InChIKey is VVXYQIAABQQMCN-OKILXGFUSA-N. The full InChI is InChI=1S/C20H13Cl2N3O2/c21-17-18(22)24-16-9-11-7-14-13(6-10(11)8-15(16)23-17)19(26)25(20(14)27)12-4-2-1-3-5-12/h1-5,8-9,13-14H,6-7H2/t13-,14+.
What are the key properties of (6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione?
(6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione has a molecular weight of 398.25 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione is sourced from PubChem (CID 10524893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).