CID 169253169

C25H25FIN4O3- — CID 169253169

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]C/C(C)=C\CCOc1cnccc1-2
InChIInChI=1S/C25H25FIN4O3/c1-14-5-4-10-34-19-13-28-9-8-15(19)21-23(30-18-7-3-6-16(26)24(18)33-2)20-22(31-21)17(27-11-14)12-29-25(20)32/h3,5-9,13,17,30-31H,4,10-12H2,1-2H3,(H,29,32)/q-1/b14-5-/t17-/m1/s1
InChIKeyOFYZMXUMUPWYAS-OTMHGDBASA-N
MW575.40 g/mol
LogP1.57
Rot. Bonds3

About CID 169253169

CID 169253169 (PubChem CID 169253169) has the molecular formula C25H25FIN4O3- and a molecular weight of 575.40 g/mol.

Molecular Properties

Compound NameCID 169253169
PubChem CID169253169
Molecular FormulaC25H25FIN4O3-
Molecular Weight575.40 g/mol
Exact Mass575.10
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]C/C(C)=C\CCOc1cnccc1-2
InChIInChI=1S/C25H25FIN4O3/c1-14-5-4-10-34-19-13-28-9-8-15(19)21-23(30-18-7-3-6-16(26)24(18)33-2)20-22(31-21)17(27-11-14)12-29-25(20)32/h3,5-9,13,17,30-31H,4,10-12H2,1-2H3,(H,29,32)/q-1/b14-5-/t17-/m1/s1
InChIKeyOFYZMXUMUPWYAS-OTMHGDBASA-N
XLogP1.57
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.40
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of CID 169253169?
The IUPAC name of CID 169253169 (CID 169253169) is not available.
What is the SMILES notation for CID 169253169?
The canonical SMILES for CID 169253169 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]C/C(C)=C\CCOc1cnccc1-2.
What is the InChIKey of CID 169253169?
The InChIKey is OFYZMXUMUPWYAS-OTMHGDBASA-N. The full InChI is InChI=1S/C25H25FIN4O3/c1-14-5-4-10-34-19-13-28-9-8-15(19)21-23(30-18-7-3-6-16(26)24(18)33-2)20-22(31-21)17(27-11-14)12-29-25(20)32/h3,5-9,13,17,30-31H,4,10-12H2,1-2H3,(H,29,32)/q-1/b14-5-/t17-/m1/s1.
What are the key properties of CID 169253169?
CID 169253169 has a molecular weight of 575.40 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169253169 is sourced from PubChem (CID 169253169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).