CID 163739652

C25H26FIN3O2- — CID 163739652

IUPAC—
SMILESCCC1[C@@H](COc2ccc(F)cn2)CC[I-]N1C(=O)c1cc(C)ccc1-c1ccncc1
InChIInChI=1S/C25H26FIN3O2/c1-3-23-19(16-32-24-7-5-20(26)15-29-24)8-11-27-30(23)25(31)22-14-17(2)4-6-21(22)18-9-12-28-13-10-18/h4-7,9-10,12-15,19,23H,3,8,11,16H2,1-2H3/q-1/t19-,23?/m1/s1
InChIKeyAIONKDWAFCTCAT-HWYAHNCWSA-N
MW546.40 g/mol
LogP1.91
Rot. Bonds6

About CID 163739652

CID 163739652 (PubChem CID 163739652) has the molecular formula C25H26FIN3O2- and a molecular weight of 546.40 g/mol.

Molecular Properties

Compound NameCID 163739652
PubChem CID163739652
Molecular FormulaC25H26FIN3O2-
Molecular Weight546.40 g/mol
Exact Mass546.11
IUPAC Name—
SMILESCCC1[C@@H](COc2ccc(F)cn2)CC[I-]N1C(=O)c1cc(C)ccc1-c1ccncc1
InChIInChI=1S/C25H26FIN3O2/c1-3-23-19(16-32-24-7-5-20(26)15-29-24)8-11-27-30(23)25(31)22-14-17(2)4-6-21(22)18-9-12-28-13-10-18/h4-7,9-10,12-15,19,23H,3,8,11,16H2,1-2H3/q-1/t19-,23?/m1/s1
InChIKeyAIONKDWAFCTCAT-HWYAHNCWSA-N
XLogP1.91
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze CID 163739652 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 163739652?
The IUPAC name of CID 163739652 (CID 163739652) is not available.
What is the SMILES notation for CID 163739652?
The canonical SMILES for CID 163739652 is CCC1[C@@H](COc2ccc(F)cn2)CC[I-]N1C(=O)c1cc(C)ccc1-c1ccncc1.
What is the InChIKey of CID 163739652?
The InChIKey is AIONKDWAFCTCAT-HWYAHNCWSA-N. The full InChI is InChI=1S/C25H26FIN3O2/c1-3-23-19(16-32-24-7-5-20(26)15-29-24)8-11-27-30(23)25(31)22-14-17(2)4-6-21(22)18-9-12-28-13-10-18/h4-7,9-10,12-15,19,23H,3,8,11,16H2,1-2H3/q-1/t19-,23?/m1/s1.
What are the key properties of CID 163739652?
CID 163739652 has a molecular weight of 546.40 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163739652 is sourced from PubChem (CID 163739652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).