CID 169253266

C25H26FIN5O3- — CID 169253266

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]OC/C=C(/C)CCNc1cnccc1-2
InChIInChI=1S/C25H26FIN5O3/c1-14-6-10-29-19-13-28-9-7-15(19)21-23(31-18-5-3-4-16(26)24(18)34-2)20-22(32-21)17(12-30-25(20)33)27-35-11-8-14/h3-5,7-9,13,17,29,31-32H,6,10-12H2,1-2H3,(H,30,33)/q-1/b14-8-/t17-/m1/s1
InChIKeyPGRVZLZMSRUXJG-XMCSSRMMSA-N
MW590.42 g/mol
LogP1.53
Rot. Bonds3

About CID 169253266

CID 169253266 (PubChem CID 169253266) has the molecular formula C25H26FIN5O3- and a molecular weight of 590.42 g/mol.

Molecular Properties

Compound NameCID 169253266
PubChem CID169253266
Molecular FormulaC25H26FIN5O3-
Molecular Weight590.42 g/mol
Exact Mass590.11
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]OC/C=C(/C)CCNc1cnccc1-2
InChIInChI=1S/C25H26FIN5O3/c1-14-6-10-29-19-13-28-9-7-15(19)21-23(31-18-5-3-4-16(26)24(18)34-2)20-22(32-21)17(12-30-25(20)33)27-35-11-8-14/h3-5,7-9,13,17,29,31-32H,6,10-12H2,1-2H3,(H,30,33)/q-1/b14-8-/t17-/m1/s1
InChIKeyPGRVZLZMSRUXJG-XMCSSRMMSA-N
XLogP1.53
TPSA100.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.42
LogP ≤ 51.53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 169252594
CID 169252594
CID 169253261
CID 169253261
CID 169252920
CID 169252920
CID 169252760
CID 169252760
CID 169253162
CID 169253162
CID 169252962
CID 169252962
CID 169252584
CID 169252584
CID 169253074
CID 169253074
CID 169252494
CID 169252494
CID 169253259
CID 169253259
CID 169253169
CID 169253169
CID 169253061
CID 169253061

Frequently Asked Questions

What is the IUPAC name of CID 169253266?
The IUPAC name of CID 169253266 (CID 169253266) is not available.
What is the SMILES notation for CID 169253266?
The canonical SMILES for CID 169253266 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]OC/C=C(/C)CCNc1cnccc1-2.
What is the InChIKey of CID 169253266?
The InChIKey is PGRVZLZMSRUXJG-XMCSSRMMSA-N. The full InChI is InChI=1S/C25H26FIN5O3/c1-14-6-10-29-19-13-28-9-7-15(19)21-23(31-18-5-3-4-16(26)24(18)34-2)20-22(32-21)17(12-30-25(20)33)27-35-11-8-14/h3-5,7-9,13,17,29,31-32H,6,10-12H2,1-2H3,(H,30,33)/q-1/b14-8-/t17-/m1/s1.
What are the key properties of CID 169253266?
CID 169253266 has a molecular weight of 590.42 g/mol, XLogP of 1.53, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169253266 is sourced from PubChem (CID 169253266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).