CID 90054972

C22H20FN3O3 — CID 90054972

IUPAC—
SMILESCC1(C)Oc2ccc(-c3cc(C#N)ccc3F)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C22H20FN3O3/c1-20(2)21(10-27-11-21)22(12-28-19(25)26-22)16-8-14(4-6-18(16)29-20)15-7-13(9-24)3-5-17(15)23/h3-8H,10-12H2,1-2H3,(H2,25,26)
InChIKeyGSTHBYLKRBWKOI-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.09
Rot. Bonds1

About CID 90054972

CID 90054972 (PubChem CID 90054972) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol.

Molecular Properties

Compound NameCID 90054972
PubChem CID90054972
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name—
SMILESCC1(C)Oc2ccc(-c3cc(C#N)ccc3F)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C22H20FN3O3/c1-20(2)21(10-27-11-21)22(12-28-19(25)26-22)16-8-14(4-6-18(16)29-20)15-7-13(9-24)3-5-17(15)23/h3-8H,10-12H2,1-2H3,(H2,25,26)
InChIKeyGSTHBYLKRBWKOI-UHFFFAOYSA-N
XLogP3.09
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2'-(2-fluoro-5-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 45256108
2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67247971
3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile
CID 67950045
3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67950125
3-[(4aS,10R,10aS)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67950181
(4aS,10R,10aS)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950244
2'-methoxy-7'-(3-methylphenyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67246553
2'-methoxy-7'-[3-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67246725
2'-methoxy-7'-(2-methylphenyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67247849
2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67249135
US9650336, Example 8
CID 71550202
6'-(3-Chloro-5-fluorophenyl)-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine
CID 86724313

Frequently Asked Questions

What is the IUPAC name of CID 90054972?
The IUPAC name of CID 90054972 (CID 90054972) is not available.
What is the SMILES notation for CID 90054972?
The canonical SMILES for CID 90054972 is CC1(C)Oc2ccc(-c3cc(C#N)ccc3F)cc2C2(COC(N)=N2)C12COC2.
What is the InChIKey of CID 90054972?
The InChIKey is GSTHBYLKRBWKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-20(2)21(10-27-11-21)22(12-28-19(25)26-22)16-8-14(4-6-18(16)29-20)15-7-13(9-24)3-5-17(15)23/h3-8H,10-12H2,1-2H3,(H2,25,26).
What are the key properties of CID 90054972?
CID 90054972 has a molecular weight of 393.42 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90054972 is sourced from PubChem (CID 90054972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).