6'-(2-Fluoro-5-methoxyphenyl)trispiro[cyclobutane-1,2'-chromene-4',4''-[1,3]oxazole-3',3'''-oxetan]-2''-amine

C23H23FN2O4 — CID 90025640

IUPAC—
SMILESCOc1ccc(F)c(-c2ccc3c(c2)C2(COC(N)=N2)C2(COC2)C2(CCC2)O3)c1
InChIInChI=1S/C23H23FN2O4/c1-27-15-4-5-18(24)16(10-15)14-3-6-19-17(9-14)23(13-29-20(25)26-23)21(11-28-12-21)22(30-19)7-2-8-22/h3-6,9-10H,2,7-8,11-13H2,1H3,(H2,25,26)
InChIKeyDCFHBMJLBSTLIB-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.37
Rot. Bonds2

About 6'-(2-Fluoro-5-methoxyphenyl)trispiro[cyclobutane-1,2'-chromene-4',4''-[1,3]oxazole-3',3'''-oxetan]-2''-amine

6'-(2-Fluoro-5-methoxyphenyl)trispiro[cyclobutane-1,2'-chromene-4',4''-[1,3]oxazole-3',3'''-oxetan]-2''-amine (PubChem CID 90025640) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol.

Molecular Properties

Compound Name6'-(2-Fluoro-5-methoxyphenyl)trispiro[cyclobutane-1,2'-chromene-4',4''-[1,3]oxazole-3',3'''-oxetan]-2''-amine
PubChem CID90025640
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name—
SMILESCOc1ccc(F)c(-c2ccc3c(c2)C2(COC(N)=N2)C2(COC2)C2(CCC2)O3)c1
InChIInChI=1S/C23H23FN2O4/c1-27-15-4-5-18(24)16(10-15)14-3-6-19-17(9-14)23(13-29-20(25)26-23)21(11-28-12-21)22(30-19)7-2-8-22/h3-6,9-10H,2,7-8,11-13H2,1H3,(H2,25,26)
InChIKeyDCFHBMJLBSTLIB-UHFFFAOYSA-N
XLogP3.37
TPSA75.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.37
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,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
CID 90054971
CID 90054971
CID 90054972
CID 90054972

Frequently Asked Questions

What is the IUPAC name of 6'-(2-Fluoro-5-methoxyphenyl)trispiro[cyclobutane-1,2'-chromene-4',4''-[1,3]oxazole-3',3'''-oxetan]-2''-amine?
The IUPAC name of 6'-(2-Fluoro-5-methoxyphenyl)trispiro[cyclobutane-1,2'-chromene-4',4''-[1,3]oxazole-3',3'''-oxetan]-2''-amine (CID 90025640) is not available.
What is the SMILES notation for 6'-(2-Fluoro-5-methoxyphenyl)trispiro[cyclobutane-1,2'-chromene-4',4''-[1,3]oxazole-3',3'''-oxetan]-2''-amine?
The canonical SMILES for 6'-(2-Fluoro-5-methoxyphenyl)trispiro[cyclobutane-1,2'-chromene-4',4''-[1,3]oxazole-3',3'''-oxetan]-2''-amine is COc1ccc(F)c(-c2ccc3c(c2)C2(COC(N)=N2)C2(COC2)C2(CCC2)O3)c1.
What is the InChIKey of 6'-(2-Fluoro-5-methoxyphenyl)trispiro[cyclobutane-1,2'-chromene-4',4''-[1,3]oxazole-3',3'''-oxetan]-2''-amine?
The InChIKey is DCFHBMJLBSTLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-27-15-4-5-18(24)16(10-15)14-3-6-19-17(9-14)23(13-29-20(25)26-23)21(11-28-12-21)22(30-19)7-2-8-22/h3-6,9-10H,2,7-8,11-13H2,1H3,(H2,25,26).
What are the key properties of 6'-(2-Fluoro-5-methoxyphenyl)trispiro[cyclobutane-1,2'-chromene-4',4''-[1,3]oxazole-3',3'''-oxetan]-2''-amine?
6'-(2-Fluoro-5-methoxyphenyl)trispiro[cyclobutane-1,2'-chromene-4',4''-[1,3]oxazole-3',3'''-oxetan]-2''-amine has a molecular weight of 410.45 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(2-Fluoro-5-methoxyphenyl)trispiro[cyclobutane-1,2'-chromene-4',4''-[1,3]oxazole-3',3'''-oxetan]-2''-amine is sourced from PubChem (CID 90025640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).