CID 58197622

C22H23F2N3O3 — CID 58197622

IUPAC—
SMILESCN1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1OC21CCC(OC(F)F)CC1
InChIInChI=1S/C22H23F2N3O3/c1-27-18(28)22(26-20(27)25)16-12-14(5-4-13-2-3-13)6-7-17(16)30-21(22)10-8-15(9-11-21)29-19(23)24/h6-7,12-13,15,19H,2-3,8-11H2,1H3,(H2,25,26)
InChIKeyXJXUWJMKXRUYMJ-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.74
Rot. Bonds2

About CID 58197622

CID 58197622 (PubChem CID 58197622) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol.

Molecular Properties

Compound NameCID 58197622
PubChem CID58197622
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name—
SMILESCN1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1OC21CCC(OC(F)F)CC1
InChIInChI=1S/C22H23F2N3O3/c1-27-18(28)22(26-20(27)25)16-12-14(5-4-13-2-3-13)6-7-17(16)30-21(22)10-8-15(9-11-21)29-19(23)24/h6-7,12-13,15,19H,2-3,8-11H2,1H3,(H2,25,26)
InChIKeyXJXUWJMKXRUYMJ-UHFFFAOYSA-N
XLogP2.74
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58197622?
The IUPAC name of CID 58197622 (CID 58197622) is not available.
What is the SMILES notation for CID 58197622?
The canonical SMILES for CID 58197622 is CN1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1OC21CCC(OC(F)F)CC1.
What is the InChIKey of CID 58197622?
The InChIKey is XJXUWJMKXRUYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-27-18(28)22(26-20(27)25)16-12-14(5-4-13-2-3-13)6-7-17(16)30-21(22)10-8-15(9-11-21)29-19(23)24/h6-7,12-13,15,19H,2-3,8-11H2,1H3,(H2,25,26).
What are the key properties of CID 58197622?
CID 58197622 has a molecular weight of 415.44 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197622 is sourced from PubChem (CID 58197622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).