CID 172940635

C19H16FIN5O4- — CID 172940635

IUPAC—
SMILESO=C(O)c1cccc(-c2ccc(/C=N/Nc3ncc(F)c(N4CCO[I-]C4)n3)o2)c1
InChIInChI=1S/C19H16FIN5O4/c20-15-10-22-19(24-17(15)26-6-7-29-21-11-26)25-23-9-14-4-5-16(30-14)12-2-1-3-13(8-12)18(27)28/h1-5,8-10H,6-7,11H2,(H,27,28)(H,22,24,25)/q-1/b23-9+
InChIKeyNBYORKNVQMXIKL-NUGSKGIGSA-N
MW524.27 g/mol
LogP-0.18
Rot. Bonds6

About CID 172940635

CID 172940635 (PubChem CID 172940635) has the molecular formula C19H16FIN5O4- and a molecular weight of 524.27 g/mol.

Molecular Properties

Compound NameCID 172940635
PubChem CID172940635
Molecular FormulaC19H16FIN5O4-
Molecular Weight524.27 g/mol
Exact Mass524.02
IUPAC Name—
SMILESO=C(O)c1cccc(-c2ccc(/C=N/Nc3ncc(F)c(N4CCO[I-]C4)n3)o2)c1
InChIInChI=1S/C19H16FIN5O4/c20-15-10-22-19(24-17(15)26-6-7-29-21-11-26)25-23-9-14-4-5-16(30-14)12-2-1-3-13(8-12)18(27)28/h1-5,8-10H,6-7,11H2,(H,27,28)(H,22,24,25)/q-1/b23-9+
InChIKeyNBYORKNVQMXIKL-NUGSKGIGSA-N
XLogP-0.18
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.27
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 172940635?
The IUPAC name of CID 172940635 (CID 172940635) is not available.
What is the SMILES notation for CID 172940635?
The canonical SMILES for CID 172940635 is O=C(O)c1cccc(-c2ccc(/C=N/Nc3ncc(F)c(N4CCO[I-]C4)n3)o2)c1.
What is the InChIKey of CID 172940635?
The InChIKey is NBYORKNVQMXIKL-NUGSKGIGSA-N. The full InChI is InChI=1S/C19H16FIN5O4/c20-15-10-22-19(24-17(15)26-6-7-29-21-11-26)25-23-9-14-4-5-16(30-14)12-2-1-3-13(8-12)18(27)28/h1-5,8-10H,6-7,11H2,(H,27,28)(H,22,24,25)/q-1/b23-9+.
What are the key properties of CID 172940635?
CID 172940635 has a molecular weight of 524.27 g/mol, XLogP of -0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172940635 is sourced from PubChem (CID 172940635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).