CID 58197880

C18H22FN3O2 — CID 58197880

IUPAC—
SMILESCOC1CCC2(CC1)Cc1cc(F)ccc1C21N=C(N)N(C)C1=O
InChIInChI=1S/C18H22FN3O2/c1-22-15(23)18(21-16(22)20)14-4-3-12(19)9-11(14)10-17(18)7-5-13(24-2)6-8-17/h3-4,9,13H,5-8,10H2,1-2H3,(H2,20,21)
InChIKeyZLQZLAZHCCXZEO-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.94
Rot. Bonds1

About CID 58197880

CID 58197880 (PubChem CID 58197880) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol.

Molecular Properties

Compound NameCID 58197880
PubChem CID58197880
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1cc(F)ccc1C21N=C(N)N(C)C1=O
InChIInChI=1S/C18H22FN3O2/c1-22-15(23)18(21-16(22)20)14-4-3-12(19)9-11(14)10-17(18)7-5-13(24-2)6-8-17/h3-4,9,13H,5-8,10H2,1-2H3,(H2,20,21)
InChIKeyZLQZLAZHCCXZEO-UHFFFAOYSA-N
XLogP1.94
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58197880?
The IUPAC name of CID 58197880 (CID 58197880) is not available.
What is the SMILES notation for CID 58197880?
The canonical SMILES for CID 58197880 is COC1CCC2(CC1)Cc1cc(F)ccc1C21N=C(N)N(C)C1=O.
What is the InChIKey of CID 58197880?
The InChIKey is ZLQZLAZHCCXZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-22-15(23)18(21-16(22)20)14-4-3-12(19)9-11(14)10-17(18)7-5-13(24-2)6-8-17/h3-4,9,13H,5-8,10H2,1-2H3,(H2,20,21).
What are the key properties of CID 58197880?
CID 58197880 has a molecular weight of 331.39 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197880 is sourced from PubChem (CID 58197880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).