CID 58424062

C22H21FN4O3 — CID 58424062

IUPAC—
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C(F)C2(CCCOC2)O3)c1
InChIInChI=1S/C22H21FN4O3/c1-25-16-6-3-5-14(11-16)15-7-8-18-17(12-15)22(26-20(24)27(2)30-22)19(23)21(29-18)9-4-10-28-13-21/h3,5-8,11-12,19H,4,9-10,13H2,2H3,(H2,24,26)
InChIKeyJOAAELNMTVRBJW-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.53
Rot. Bonds1

About CID 58424062

CID 58424062 (PubChem CID 58424062) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol.

Molecular Properties

Compound NameCID 58424062
PubChem CID58424062
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name—
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C(F)C2(CCCOC2)O3)c1
InChIInChI=1S/C22H21FN4O3/c1-25-16-6-3-5-14(11-16)15-7-8-18-17(12-15)22(26-20(24)27(2)30-22)19(23)21(29-18)9-4-10-28-13-21/h3,5-8,11-12,19H,4,9-10,13H2,2H3,(H2,24,26)
InChIKeyJOAAELNMTVRBJW-UHFFFAOYSA-N
XLogP3.53
TPSA73.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58424062?
The IUPAC name of CID 58424062 (CID 58424062) is not available.
What is the SMILES notation for CID 58424062?
The canonical SMILES for CID 58424062 is [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C(F)C2(CCCOC2)O3)c1.
What is the InChIKey of CID 58424062?
The InChIKey is JOAAELNMTVRBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-25-16-6-3-5-14(11-16)15-7-8-18-17(12-15)22(26-20(24)27(2)30-22)19(23)21(29-18)9-4-10-28-13-21/h3,5-8,11-12,19H,4,9-10,13H2,2H3,(H2,24,26).
What are the key properties of CID 58424062?
CID 58424062 has a molecular weight of 408.43 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58424062 is sourced from PubChem (CID 58424062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).