2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione

C37H24Cl2FN9O3 — CID 167066917

IUPAC2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione
SMILESCn1nc(N2C(=O)c3ccccc3C2=O)c2ccc(-c3nc([C@@H]4[C@H]5CCC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)cc21
InChIInChI=1S/C37H24Cl2FN9O3/c1-46-27-12-17(6-8-24(27)35(44-46)49-36(51)22-4-2-3-5-23(22)37(49)52)31-33(40)42-34(41-31)32-21-10-9-20(21)28-13-18(14-30(50)48(28)32)25-15-19(38)7-11-26(25)47-16-29(39)43-45-47/h2-8,11-16,20-21,32H,9-10H2,1H3,(H,41,42)/t20?,21-,32-/m0/s1
InChIKeyNZSAWGVTKFRGBD-XDXXUPTBSA-N
MW732.56 g/mol
LogP6.72
Rot. Bonds5

About 2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione

2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione (PubChem CID 167066917) has the molecular formula C37H24Cl2FN9O3 and a molecular weight of 732.56 g/mol. Its IUPAC name is 2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione
PubChem CID167066917
Molecular FormulaC37H24Cl2FN9O3
Molecular Weight732.56 g/mol
Exact Mass731.14
IUPAC Name2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione
SMILESCn1nc(N2C(=O)c3ccccc3C2=O)c2ccc(-c3nc([C@@H]4[C@H]5CCC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)cc21
InChIInChI=1S/C37H24Cl2FN9O3/c1-46-27-12-17(6-8-24(27)35(44-46)49-36(51)22-4-2-3-5-23(22)37(49)52)31-33(40)42-34(41-31)32-21-10-9-20(21)28-13-18(14-30(50)48(28)32)25-15-19(38)7-11-26(25)47-16-29(39)43-45-47/h2-8,11-16,20-21,32H,9-10H2,1H3,(H,41,42)/t20?,21-,32-/m0/s1
InChIKeyNZSAWGVTKFRGBD-XDXXUPTBSA-N
XLogP6.72
TPSA136.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.56
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione (CID 167066917) is 2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione is Cn1nc(N2C(=O)c3ccccc3C2=O)c2ccc(-c3nc([C@@H]4[C@H]5CCC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)cc21.
What is the InChIKey of 2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione?
The InChIKey is NZSAWGVTKFRGBD-XDXXUPTBSA-N. The full InChI is InChI=1S/C37H24Cl2FN9O3/c1-46-27-12-17(6-8-24(27)35(44-46)49-36(51)22-4-2-3-5-23(22)37(49)52)31-33(40)42-34(41-31)32-21-10-9-20(21)28-13-18(14-30(50)48(28)32)25-15-19(38)7-11-26(25)47-16-29(39)43-45-47/h2-8,11-16,20-21,32H,9-10H2,1H3,(H,41,42)/t20?,21-,32-/m0/s1.
What are the key properties of 2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione?
2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione has a molecular weight of 732.56 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 167066917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).