CID 169252760

C25H20FIN5O3- — CID 169252760

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]Oc1ccc(cc1)Nc1cnccc1-2
InChIInChI=1S/C25H20FIN5O3/c1-34-24-16(26)3-2-4-18(24)31-23-20-22-17(11-29-25(20)33)27-35-14-7-5-13(6-8-14)30-19-12-28-10-9-15(19)21(23)32-22/h2-10,12,17,30-32H,11H2,1H3,(H,29,33)/q-1/t17-/m1/s1
InChIKeyQLZNGHIJPCMECB-QGZVFWFLSA-N
MW584.37 g/mol
LogP1.89
Rot. Bonds3

About CID 169252760

CID 169252760 (PubChem CID 169252760) has the molecular formula C25H20FIN5O3- and a molecular weight of 584.37 g/mol.

Molecular Properties

Compound NameCID 169252760
PubChem CID169252760
Molecular FormulaC25H20FIN5O3-
Molecular Weight584.37 g/mol
Exact Mass584.06
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]Oc1ccc(cc1)Nc1cnccc1-2
InChIInChI=1S/C25H20FIN5O3/c1-34-24-16(26)3-2-4-18(24)31-23-20-22-17(11-29-25(20)33)27-35-14-7-5-13(6-8-14)30-19-12-28-10-9-15(19)21(23)32-22/h2-10,12,17,30-32H,11H2,1H3,(H,29,33)/q-1/t17-/m1/s1
InChIKeyQLZNGHIJPCMECB-QGZVFWFLSA-N
XLogP1.89
TPSA100.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.37
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 169253074
CID 169253074
CID 169253259
CID 169253259
CID 169252920
CID 169252920
CID 169253261
CID 169253261
CID 169253266
CID 169253266
CID 169252594
CID 169252594
CID 169252584
CID 169252584
CID 169252962
CID 169252962
CID 169253162
CID 169253162
CID 169252494
CID 169252494
26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one
CID 169252589
CID 169253061
CID 169253061

Frequently Asked Questions

What is the IUPAC name of CID 169252760?
The IUPAC name of CID 169252760 (CID 169252760) is not available.
What is the SMILES notation for CID 169252760?
The canonical SMILES for CID 169252760 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]Oc1ccc(cc1)Nc1cnccc1-2.
What is the InChIKey of CID 169252760?
The InChIKey is QLZNGHIJPCMECB-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H20FIN5O3/c1-34-24-16(26)3-2-4-18(24)31-23-20-22-17(11-29-25(20)33)27-35-14-7-5-13(6-8-14)30-19-12-28-10-9-15(19)21(23)32-22/h2-10,12,17,30-32H,11H2,1H3,(H,29,33)/q-1/t17-/m1/s1.
What are the key properties of CID 169252760?
CID 169252760 has a molecular weight of 584.37 g/mol, XLogP of 1.89, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169252760 is sourced from PubChem (CID 169252760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).