CID 58424052

C21H20N4O3 — CID 58424052

IUPAC—
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC4(CCOC4)O3)N=C(N)N(C)O2)c1
InChIInChI=1S/C21H20N4O3/c1-23-16-5-3-4-14(10-16)15-6-7-18-17(11-15)21(24-19(22)25(2)28-21)12-20(27-18)8-9-26-13-20/h3-7,10-11H,8-9,12-13H2,2H3,(H2,22,24)
InChIKeyACJONDIEGYFTGK-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.19
Rot. Bonds1

About CID 58424052

CID 58424052 (PubChem CID 58424052) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol.

Molecular Properties

Compound NameCID 58424052
PubChem CID58424052
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name—
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC4(CCOC4)O3)N=C(N)N(C)O2)c1
InChIInChI=1S/C21H20N4O3/c1-23-16-5-3-4-14(10-16)15-6-7-18-17(11-15)21(24-19(22)25(2)28-21)12-20(27-18)8-9-26-13-20/h3-7,10-11H,8-9,12-13H2,2H3,(H2,22,24)
InChIKeyACJONDIEGYFTGK-UHFFFAOYSA-N
XLogP3.19
TPSA73.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.19
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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Related Compounds

6'-(2,4-Difluoro-3-isocyanophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58423830
2'-(2,2-Dimethyloxan-4-yl)-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58423866
3-[3-Amino-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol
CID 58423947
CID 58424062
CID 58424062
6'-(3-Isocyanophenyl)-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58424190
6'-(4-Fluoro-3-isocyanophenyl)-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58424363
3-[3-Amino-6'-(2-fluoro-3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol
CID 58424511
CID 58424605
CID 58424605
6'-[3-Amino-5-(trifluoromethyl)phenyl]-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 70237675
CID 70238826
CID 70238826
CID 70238923
CID 70238923
CID 70239402
CID 70239402

Frequently Asked Questions

What is the IUPAC name of CID 58424052?
The IUPAC name of CID 58424052 (CID 58424052) is not available.
What is the SMILES notation for CID 58424052?
The canonical SMILES for CID 58424052 is [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC4(CCOC4)O3)N=C(N)N(C)O2)c1.
What is the InChIKey of CID 58424052?
The InChIKey is ACJONDIEGYFTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-23-16-5-3-4-14(10-16)15-6-7-18-17(11-15)21(24-19(22)25(2)28-21)12-20(27-18)8-9-26-13-20/h3-7,10-11H,8-9,12-13H2,2H3,(H2,22,24).
What are the key properties of CID 58424052?
CID 58424052 has a molecular weight of 376.42 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58424052 is sourced from PubChem (CID 58424052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).