CID 169252584

C23H23FIN4O4- — CID 169252584

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]OCCCCOc1cnccc1-2
InChIInChI=1S/C23H23FIN4O4/c1-31-22-14(24)5-4-6-16(22)28-21-18-20-15(11-27-23(18)30)25-33-10-3-2-9-32-17-12-26-8-7-13(17)19(21)29-20/h4-8,12,15,28-29H,2-3,9-11H2,1H3,(H,27,30)/q-1
InChIKeySPKOOEWJBXFWDI-UHFFFAOYSA-N
MW565.36 g/mol
LogP0.95
Rot. Bonds3

About CID 169252584

CID 169252584 (PubChem CID 169252584) has the molecular formula C23H23FIN4O4- and a molecular weight of 565.36 g/mol.

Molecular Properties

Compound NameCID 169252584
PubChem CID169252584
Molecular FormulaC23H23FIN4O4-
Molecular Weight565.36 g/mol
Exact Mass565.08
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]OCCCCOc1cnccc1-2
InChIInChI=1S/C23H23FIN4O4/c1-31-22-14(24)5-4-6-16(22)28-21-18-20-15(11-27-23(18)30)25-33-10-3-2-9-32-17-12-26-8-7-13(17)19(21)29-20/h4-8,12,15,28-29H,2-3,9-11H2,1H3,(H,27,30)/q-1
InChIKeySPKOOEWJBXFWDI-UHFFFAOYSA-N
XLogP0.95
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.36
LogP ≤ 50.95
H-Bond Donors ≤ 53
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 169252494
CID 169252494
CID 169253162
CID 169253162
CID 169252780
CID 169252780
23-(3-fluoro-2-methoxyanilino)-8,13-dioxa-5,18,22-triazatetracyclo[18.2.1.02,7.016,21]tricosa-1(23),2(7),3,5,20-pentaen-19-one
CID 169253096
24-(3-fluoro-2-methoxyanilino)-8,14-dioxa-5,19,23-triazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(24),2(7),3,5,21-pentaen-20-one
CID 169253243
CID 169253259
CID 169253259
CID 169253169
CID 169253169
CID 169253061
CID 169253061
(11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one
CID 169252741
CID 169252594
CID 169252594
CID 169252760
CID 169252760
CID 169253266
CID 169253266

Frequently Asked Questions

What is the IUPAC name of CID 169252584?
The IUPAC name of CID 169252584 (CID 169252584) is not available.
What is the SMILES notation for CID 169252584?
The canonical SMILES for CID 169252584 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]OCCCCOc1cnccc1-2.
What is the InChIKey of CID 169252584?
The InChIKey is SPKOOEWJBXFWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FIN4O4/c1-31-22-14(24)5-4-6-16(22)28-21-18-20-15(11-27-23(18)30)25-33-10-3-2-9-32-17-12-26-8-7-13(17)19(21)29-20/h4-8,12,15,28-29H,2-3,9-11H2,1H3,(H,27,30)/q-1.
What are the key properties of CID 169252584?
CID 169252584 has a molecular weight of 565.36 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169252584 is sourced from PubChem (CID 169252584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).