CID 58197967

C26H23ClFN3O2 — CID 58197967

IUPAC—
SMILESCN1OC2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1OC21CCc2ccccc2CC1
InChIInChI=1S/C26H23ClFN3O2/c1-31-24(29)30-26(33-31)22-14-18(19-12-20(27)15-21(28)13-19)6-7-23(22)32-25(26)10-8-16-4-2-3-5-17(16)9-11-25/h2-7,12-15H,8-11H2,1H3,(H2,29,30)
InChIKeyWRKJLKBNPYAIOF-UHFFFAOYSA-N
MW463.94 g/mol
LogP5.20
Rot. Bonds1

About CID 58197967

CID 58197967 (PubChem CID 58197967) has the molecular formula C26H23ClFN3O2 and a molecular weight of 463.94 g/mol.

Molecular Properties

Compound NameCID 58197967
PubChem CID58197967
Molecular FormulaC26H23ClFN3O2
Molecular Weight463.94 g/mol
Exact Mass463.15
IUPAC Name—
SMILESCN1OC2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1OC21CCc2ccccc2CC1
InChIInChI=1S/C26H23ClFN3O2/c1-31-24(29)30-26(33-31)22-14-18(19-12-20(27)15-21(28)13-19)6-7-23(22)32-25(26)10-8-16-4-2-3-5-17(16)9-11-25/h2-7,12-15H,8-11H2,1H3,(H2,29,30)
InChIKeyWRKJLKBNPYAIOF-UHFFFAOYSA-N
XLogP5.20
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 58197967?
The IUPAC name of CID 58197967 (CID 58197967) is not available.
What is the SMILES notation for CID 58197967?
The canonical SMILES for CID 58197967 is CN1OC2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1OC21CCc2ccccc2CC1.
What is the InChIKey of CID 58197967?
The InChIKey is WRKJLKBNPYAIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O2/c1-31-24(29)30-26(33-31)22-14-18(19-12-20(27)15-21(28)13-19)6-7-23(22)32-25(26)10-8-16-4-2-3-5-17(16)9-11-25/h2-7,12-15H,8-11H2,1H3,(H2,29,30).
What are the key properties of CID 58197967?
CID 58197967 has a molecular weight of 463.94 g/mol, XLogP of 5.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197967 is sourced from PubChem (CID 58197967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).