CID 169252920

C22H22FIN5O2- — CID 169252920

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]CCCNc1cnccc1-2
InChIInChI=1S/C22H22FIN5O2/c1-31-21-13(23)4-2-5-15(21)28-20-17-19-14(10-27-22(17)30)24-7-3-8-26-16-11-25-9-6-12(16)18(20)29-19/h2,4-6,9,11,14,26,28-29H,3,7-8,10H2,1H3,(H,27,30)/q-1/t14-/m1/s1
InChIKeySKPPOBMAEIMMON-CQSZACIVSA-N
MW534.35 g/mol
LogP0.66
Rot. Bonds3

About CID 169252920

CID 169252920 (PubChem CID 169252920) has the molecular formula C22H22FIN5O2- and a molecular weight of 534.35 g/mol.

Molecular Properties

Compound NameCID 169252920
PubChem CID169252920
Molecular FormulaC22H22FIN5O2-
Molecular Weight534.35 g/mol
Exact Mass534.08
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]CCCNc1cnccc1-2
InChIInChI=1S/C22H22FIN5O2/c1-31-21-13(23)4-2-5-15(21)28-20-17-19-14(10-27-22(17)30)24-7-3-8-26-16-11-25-9-6-12(16)18(20)29-19/h2,4-6,9,11,14,26,28-29H,3,7-8,10H2,1H3,(H,27,30)/q-1/t14-/m1/s1
InChIKeySKPPOBMAEIMMON-CQSZACIVSA-N
XLogP0.66
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.35
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 169252962
CID 169252962
CID 169253261
CID 169253261
CID 169253266
CID 169253266
CID 169252760
CID 169252760
CID 169252594
CID 169252594
CID 169253074
CID 169253074
CID 169253061
CID 169253061
CID 169252584
CID 169252584
CID 169253259
CID 169253259
CID 169253169
CID 169253169
CID 169252927
CID 169252927
CID 169252780
CID 169252780

Frequently Asked Questions

What is the IUPAC name of CID 169252920?
The IUPAC name of CID 169252920 (CID 169252920) is not available.
What is the SMILES notation for CID 169252920?
The canonical SMILES for CID 169252920 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]CCCNc1cnccc1-2.
What is the InChIKey of CID 169252920?
The InChIKey is SKPPOBMAEIMMON-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22FIN5O2/c1-31-21-13(23)4-2-5-15(21)28-20-17-19-14(10-27-22(17)30)24-7-3-8-26-16-11-25-9-6-12(16)18(20)29-19/h2,4-6,9,11,14,26,28-29H,3,7-8,10H2,1H3,(H,27,30)/q-1/t14-/m1/s1.
What are the key properties of CID 169252920?
CID 169252920 has a molecular weight of 534.35 g/mol, XLogP of 0.66, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169252920 is sourced from PubChem (CID 169252920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).