CID 169253259

C20H15FI2N4O5-2 — CID 169253259

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]OC(=O)[I-]Oc1cnccc1-2
InChIInChI=1S/C20H15FI2N4O5/c1-30-18-10(21)3-2-4-12(18)26-17-14-16-11(7-25-19(14)28)22-32-20(29)23-31-13-8-24-6-5-9(13)15(17)27-16/h2-6,8,11,26-27H,7H2,1H3,(H,25,28)/q-2
InChIKeyIXZCGEWQQFASDF-UHFFFAOYSA-N
MW664.17 g/mol
LogP-2.71
Rot. Bonds3

About CID 169253259

CID 169253259 (PubChem CID 169253259) has the molecular formula C20H15FI2N4O5-2 and a molecular weight of 664.17 g/mol.

Molecular Properties

Compound NameCID 169253259
PubChem CID169253259
Molecular FormulaC20H15FI2N4O5-2
Molecular Weight664.17 g/mol
Exact Mass663.91
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]OC(=O)[I-]Oc1cnccc1-2
InChIInChI=1S/C20H15FI2N4O5/c1-30-18-10(21)3-2-4-12(18)26-17-14-16-11(7-25-19(14)28)22-32-20(29)23-31-13-8-24-6-5-9(13)15(17)27-16/h2-6,8,11,26-27H,7H2,1H3,(H,25,28)/q-2
InChIKeyIXZCGEWQQFASDF-UHFFFAOYSA-N
XLogP-2.71
TPSA114.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.17
LogP ≤ 5-2.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 169252584
CID 169252584
CID 169252760
CID 169252760
CID 169252494
CID 169252494
CID 169253162
CID 169253162
CID 169253061
CID 169253061
CID 169253074
CID 169253074
CID 169252780
CID 169252780
CID 169252730
CID 169252730
CID 169253169
CID 169253169
CID 169253261
CID 169253261
CID 169252920
CID 169252920
CID 169253266
CID 169253266

Frequently Asked Questions

What is the IUPAC name of CID 169253259?
The IUPAC name of CID 169253259 (CID 169253259) is not available.
What is the SMILES notation for CID 169253259?
The canonical SMILES for CID 169253259 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]OC(=O)[I-]Oc1cnccc1-2.
What is the InChIKey of CID 169253259?
The InChIKey is IXZCGEWQQFASDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FI2N4O5/c1-30-18-10(21)3-2-4-12(18)26-17-14-16-11(7-25-19(14)28)22-32-20(29)23-31-13-8-24-6-5-9(13)15(17)27-16/h2-6,8,11,26-27H,7H2,1H3,(H,25,28)/q-2.
What are the key properties of CID 169253259?
CID 169253259 has a molecular weight of 664.17 g/mol, XLogP of -2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169253259 is sourced from PubChem (CID 169253259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).