3-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C36H28F2N6O3 — CID 4623373

IUPAC3-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1C2N=NN(CC(=O)N3N=C4C(=Cc5ccc(F)cc5)CCCC4C3c3ccc(F)cc3)C2C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C36H28F2N6O3/c37-25-15-11-21(12-16-25)19-24-7-3-9-28-31(24)40-44(33(28)23-13-17-26(38)18-14-23)30(45)20-42-34-32(39-41-42)35(46)43(36(34)47)29-10-4-6-22-5-1-2-8-27(22)29/h1-2,4-6,8,10-19,28,32-34H,3,7,9,20H2
InChIKeyBAJISUPIRASQRW-UHFFFAOYSA-N
MW630.66 g/mol
LogP6.23
Rot. Bonds5

About 3-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

3-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 4623373) has the molecular formula C36H28F2N6O3 and a molecular weight of 630.66 g/mol. Its IUPAC name is 3-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name3-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID4623373
Molecular FormulaC36H28F2N6O3
Molecular Weight630.66 g/mol
Exact Mass630.22
IUPAC Name3-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1C2N=NN(CC(=O)N3N=C4C(=Cc5ccc(F)cc5)CCCC4C3c3ccc(F)cc3)C2C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C36H28F2N6O3/c37-25-15-11-21(12-16-25)19-24-7-3-9-28-31(24)40-44(33(28)23-13-17-26(38)18-14-23)30(45)20-42-34-32(39-41-42)35(46)43(36(34)47)29-10-4-6-22-5-1-2-8-27(22)29/h1-2,4-6,8,10-19,28,32-34H,3,7,9,20H2
InChIKeyBAJISUPIRASQRW-UHFFFAOYSA-N
XLogP6.23
TPSA98.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.66
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione with MolForge

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Related Compounds

(3aS,6aR)-3-[2-[(3S,3aS,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 99658889
(3aR,6aS)-3-[2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 129449565
(3aR,6aR)-3-[2-[(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98661146
(3aR,6aR)-3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 99694306
3-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 22306087
(3aR,6aR)-3-[2-[(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98661128
(3aR,6aR)-3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 99695345
(3aR,6aS)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 40737720
(3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 1233757
(3aR,6aS)-3-[2-[(3R,3aR,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 40737959
(3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 99116100
5-(4-methylphenyl)-3-[2-[(7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 6370970

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of 3-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 4623373) is 3-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 3-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 3-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1C2N=NN(CC(=O)N3N=C4C(=Cc5ccc(F)cc5)CCCC4C3c3ccc(F)cc3)C2C(=O)N1c1cccc2ccccc12.
What is the InChIKey of 3-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is BAJISUPIRASQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F2N6O3/c37-25-15-11-21(12-16-25)19-24-7-3-9-28-31(24)40-44(33(28)23-13-17-26(38)18-14-23)30(45)20-42-34-32(39-41-42)35(46)43(36(34)47)29-10-4-6-22-5-1-2-8-27(22)29/h1-2,4-6,8,10-19,28,32-34H,3,7,9,20H2.
What are the key properties of 3-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
3-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 630.66 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 4623373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).