CID 58423861

C22H23ClFN3O3 — CID 58423861

IUPAC—
SMILESCC1CCC2(CO1)CC1(N=C(N)N(C)O1)c1cc(-c3ccc(F)c(Cl)c3)ccc1O2
InChIInChI=1S/C22H23ClFN3O3/c1-13-7-8-21(12-28-13)11-22(26-20(25)27(2)30-22)16-9-14(4-6-19(16)29-21)15-3-5-18(24)17(23)10-15/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H2,25,26)
InChIKeyXQXCQXRYJMEYFY-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.21
Rot. Bonds1

About CID 58423861

CID 58423861 (PubChem CID 58423861) has the molecular formula C22H23ClFN3O3 and a molecular weight of 431.90 g/mol.

Molecular Properties

Compound NameCID 58423861
PubChem CID58423861
Molecular FormulaC22H23ClFN3O3
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC Name—
SMILESCC1CCC2(CO1)CC1(N=C(N)N(C)O1)c1cc(-c3ccc(F)c(Cl)c3)ccc1O2
InChIInChI=1S/C22H23ClFN3O3/c1-13-7-8-21(12-28-13)11-22(26-20(25)27(2)30-22)16-9-14(4-6-19(16)29-21)15-3-5-18(24)17(23)10-15/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H2,25,26)
InChIKeyXQXCQXRYJMEYFY-UHFFFAOYSA-N
XLogP4.21
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 58423861?
The IUPAC name of CID 58423861 (CID 58423861) is not available.
What is the SMILES notation for CID 58423861?
The canonical SMILES for CID 58423861 is CC1CCC2(CO1)CC1(N=C(N)N(C)O1)c1cc(-c3ccc(F)c(Cl)c3)ccc1O2.
What is the InChIKey of CID 58423861?
The InChIKey is XQXCQXRYJMEYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c1-13-7-8-21(12-28-13)11-22(26-20(25)27(2)30-22)16-9-14(4-6-19(16)29-21)15-3-5-18(24)17(23)10-15/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H2,25,26).
What are the key properties of CID 58423861?
CID 58423861 has a molecular weight of 431.90 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58423861 is sourced from PubChem (CID 58423861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).