CID 169253074

C26H27FIN6O4- — CID 169253074

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]OC(=O)N1CCC(CC1)CNc1cnccc1-2
InChIInChI=1S/C26H27FIN6O4/c1-37-24-16(27)3-2-4-18(24)32-23-20-22-17(12-31-25(20)35)28-38-26(36)34-9-6-14(7-10-34)11-30-19-13-29-8-5-15(19)21(23)33-22/h2-5,8,13-14,17,30,32-33H,6-7,9-12H2,1H3,(H,31,35)/q-1/t17-/m1/s1
InChIKeyVMTIONBUIGCRKG-QGZVFWFLSA-N
MW633.44 g/mol
LogP1.03
Rot. Bonds3

About CID 169253074

CID 169253074 (PubChem CID 169253074) has the molecular formula C26H27FIN6O4- and a molecular weight of 633.44 g/mol.

Molecular Properties

Compound NameCID 169253074
PubChem CID169253074
Molecular FormulaC26H27FIN6O4-
Molecular Weight633.44 g/mol
Exact Mass633.11
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]OC(=O)N1CCC(CC1)CNc1cnccc1-2
InChIInChI=1S/C26H27FIN6O4/c1-37-24-16(27)3-2-4-18(24)32-23-20-22-17(12-31-25(20)35)28-38-26(36)34-9-6-14(7-10-34)11-30-19-13-29-8-5-15(19)21(23)33-22/h2-5,8,13-14,17,30,32-33H,6-7,9-12H2,1H3,(H,31,35)/q-1/t17-/m1/s1
InChIKeyVMTIONBUIGCRKG-QGZVFWFLSA-N
XLogP1.03
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.44
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 169252760
CID 169252760
CID 169253259
CID 169253259
CID 169252920
CID 169252920
CID 169253261
CID 169253261
CID 169253266
CID 169253266
CID 169252962
CID 169252962
CID 169252594
CID 169252594
CID 169252494
CID 169252494
CID 169252584
CID 169252584
CID 169252730
CID 169252730
CID 169253162
CID 169253162
CID 169252780
CID 169252780

Frequently Asked Questions

What is the IUPAC name of CID 169253074?
The IUPAC name of CID 169253074 (CID 169253074) is not available.
What is the SMILES notation for CID 169253074?
The canonical SMILES for CID 169253074 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]OC(=O)N1CCC(CC1)CNc1cnccc1-2.
What is the InChIKey of CID 169253074?
The InChIKey is VMTIONBUIGCRKG-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27FIN6O4/c1-37-24-16(27)3-2-4-18(24)32-23-20-22-17(12-31-25(20)35)28-38-26(36)34-9-6-14(7-10-34)11-30-19-13-29-8-5-15(19)21(23)33-22/h2-5,8,13-14,17,30,32-33H,6-7,9-12H2,1H3,(H,31,35)/q-1/t17-/m1/s1.
What are the key properties of CID 169253074?
CID 169253074 has a molecular weight of 633.44 g/mol, XLogP of 1.03, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169253074 is sourced from PubChem (CID 169253074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).