2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione

C25H16ClN5O3 — CID 12612425

IUPAC2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C25H16ClN5O3/c26-16-10-11-20-19(12-16)23(15-6-2-1-3-7-15)27-13-21-28-29-22(30(20)21)14-34-31-24(32)17-8-4-5-9-18(17)25(31)33/h1-12H,13-14H2
InChIKeyZIWSEWQGOZACQP-UHFFFAOYSA-N
MW469.89 g/mol
LogP4.00
Rot. Bonds4

About 2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione

2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione (PubChem CID 12612425) has the molecular formula C25H16ClN5O3 and a molecular weight of 469.89 g/mol. Its IUPAC name is 2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione
PubChem CID12612425
Molecular FormulaC25H16ClN5O3
Molecular Weight469.89 g/mol
Exact Mass469.09
IUPAC Name2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C25H16ClN5O3/c26-16-10-11-20-19(12-16)23(15-6-2-1-3-7-15)27-13-21-28-29-22(30(20)21)14-34-31-24(32)17-8-4-5-9-18(17)25(31)33/h1-12H,13-14H2
InChIKeyZIWSEWQGOZACQP-UHFFFAOYSA-N
XLogP4.00
TPSA89.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione?
The IUPAC name of 2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione (CID 12612425) is 2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2.
What is the InChIKey of 2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione?
The InChIKey is ZIWSEWQGOZACQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN5O3/c26-16-10-11-20-19(12-16)23(15-6-2-1-3-7-15)27-13-21-28-29-22(30(20)21)14-34-31-24(32)17-8-4-5-9-18(17)25(31)33/h1-12H,13-14H2.
What are the key properties of 2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione?
2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione has a molecular weight of 469.89 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione is sourced from PubChem (CID 12612425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).