Bis((Z)-but-2-enedioic acid);[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine

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Cat. No.: SC251559

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Product Name :Bis((Z)-but-2-enedioic acid);[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine

Cat. No.: :SC251559

Purity / Specification :—

CAS No. :59469-29-3

MDL No. :—

Molecular Formula :C₂₄H₂₃ClFN₃O₈

LogP :2.49

Molecular Weight :535.91

TPSA :200.0

Category :API Impurities

HSN Code :—

SMILES Code :C1N=C(C2=C(NC1CN)C=CC(=C2)Cl)C3=CC=CC=C3F.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O

Melting Point :—

InChI Key : :LYSTWDNEOGELCU-SPIKMXEPSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✗ FAIL

MW ≤ 500 Da✗ 535.9 Da

LogP ≤ 5✓ 2.49

HBD ≤ 5✗ 6

HBA ≤ 10✗ 12

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

40/100

Fragment / low drug-likeness

Predicted LogP

2.49log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 200.0Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.