CID 139224825

C33H21Cl2N3O2 — CID 139224825

IUPAC—
SMILESCN1C[C@H](c2ccc(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C33H21Cl2N3O2/c1-38-17-24(21-15-14-18(34)16-25(21)35)32(30(39)19-8-2-3-9-20(19)31(32)40)33(38)23-11-5-4-10-22(23)28-29(33)37-27-13-7-6-12-26(27)36-28/h2-16,24H,17H2,1H3/t24-,33+/m1/s1
InChIKeyMISDMFJBIQPECF-IANOAQMISA-N
MW562.46 g/mol
LogP6.96
Rot. Bonds1

About CID 139224825

CID 139224825 (PubChem CID 139224825) has the molecular formula C33H21Cl2N3O2 and a molecular weight of 562.46 g/mol.

Molecular Properties

Compound NameCID 139224825
PubChem CID139224825
Molecular FormulaC33H21Cl2N3O2
Molecular Weight562.46 g/mol
Exact Mass561.10
IUPAC Name—
SMILESCN1C[C@H](c2ccc(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C33H21Cl2N3O2/c1-38-17-24(21-15-14-18(34)16-25(21)35)32(30(39)19-8-2-3-9-20(19)31(32)40)33(38)23-11-5-4-10-22(23)28-29(33)37-27-13-7-6-12-26(27)36-28/h2-16,24H,17H2,1H3/t24-,33+/m1/s1
InChIKeyMISDMFJBIQPECF-IANOAQMISA-N
XLogP6.96
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze CID 139224825 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 CID 139224825?
The IUPAC name of CID 139224825 (CID 139224825) is not available.
What is the SMILES notation for CID 139224825?
The canonical SMILES for CID 139224825 is CN1C[C@H](c2ccc(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@]12c1ccccc1-c1nc3ccccc3nc12.
What is the InChIKey of CID 139224825?
The InChIKey is MISDMFJBIQPECF-IANOAQMISA-N. The full InChI is InChI=1S/C33H21Cl2N3O2/c1-38-17-24(21-15-14-18(34)16-25(21)35)32(30(39)19-8-2-3-9-20(19)31(32)40)33(38)23-11-5-4-10-22(23)28-29(33)37-27-13-7-6-12-26(27)36-28/h2-16,24H,17H2,1H3/t24-,33+/m1/s1.
What are the key properties of CID 139224825?
CID 139224825 has a molecular weight of 562.46 g/mol, XLogP of 6.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139224825 is sourced from PubChem (CID 139224825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).