CID 118592440

C23H22FIN4O2 — CID 118592440

IUPAC—
SMILESCN1OC2(N=C1N)c1cc(-c3ccc(F)c(C#N)c3)ccc1CC21CCC(OI)CC1
InChIInChI=1S/C23H22FIN4O2/c1-29-21(27)28-23(31-29)19-11-15(14-4-5-20(24)17(10-14)13-26)2-3-16(19)12-22(23)8-6-18(30-25)7-9-22/h2-5,10-11,18H,6-9,12H2,1H3,(H2,27,28)
InChIKeySDWDELDFXVZOCU-UHFFFAOYSA-N
MW532.36 g/mol
LogP4.56
Rot. Bonds2

About CID 118592440

CID 118592440 (PubChem CID 118592440) has the molecular formula C23H22FIN4O2 and a molecular weight of 532.36 g/mol.

Molecular Properties

Compound NameCID 118592440
PubChem CID118592440
Molecular FormulaC23H22FIN4O2
Molecular Weight532.36 g/mol
Exact Mass532.08
IUPAC Name—
SMILESCN1OC2(N=C1N)c1cc(-c3ccc(F)c(C#N)c3)ccc1CC21CCC(OI)CC1
InChIInChI=1S/C23H22FIN4O2/c1-29-21(27)28-23(31-29)19-11-15(14-4-5-20(24)17(10-14)13-26)2-3-16(19)12-22(23)8-6-18(30-25)7-9-22/h2-5,10-11,18H,6-9,12H2,1H3,(H2,27,28)
InChIKeySDWDELDFXVZOCU-UHFFFAOYSA-N
XLogP4.56
TPSA83.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.36
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 118592440 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 118592440?
The IUPAC name of CID 118592440 (CID 118592440) is not available.
What is the SMILES notation for CID 118592440?
The canonical SMILES for CID 118592440 is CN1OC2(N=C1N)c1cc(-c3ccc(F)c(C#N)c3)ccc1CC21CCC(OI)CC1.
What is the InChIKey of CID 118592440?
The InChIKey is SDWDELDFXVZOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FIN4O2/c1-29-21(27)28-23(31-29)19-11-15(14-4-5-20(24)17(10-14)13-26)2-3-16(19)12-22(23)8-6-18(30-25)7-9-22/h2-5,10-11,18H,6-9,12H2,1H3,(H2,27,28).
What are the key properties of CID 118592440?
CID 118592440 has a molecular weight of 532.36 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118592440 is sourced from PubChem (CID 118592440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).