3-hydroxy-3-(7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one

C23H19F3N2O5 — CID 68597542

IUPAC3-hydroxy-3-(7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESCN1CCOc2cc(O)c(C3(O)C(=O)N(Cc4ccc(C(F)(F)F)o4)c4ccccc43)cc21
InChIInChI=1S/C23H19F3N2O5/c1-27-8-9-32-19-11-18(29)15(10-17(19)27)22(31)14-4-2-3-5-16(14)28(21(22)30)12-13-6-7-20(33-13)23(24,25)26/h2-7,10-11,29,31H,8-9,12H2,1H3
InChIKeyQUFLWMMTTZJYHY-UHFFFAOYSA-N
MW460.41 g/mol
LogP3.62
Rot. Bonds3

About 3-hydroxy-3-(7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one

3-hydroxy-3-(7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (PubChem CID 68597542) has the molecular formula C23H19F3N2O5 and a molecular weight of 460.41 g/mol. Its IUPAC name is 3-hydroxy-3-(7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
PubChem CID68597542
Molecular FormulaC23H19F3N2O5
Molecular Weight460.41 g/mol
Exact Mass460.12
IUPAC Name3-hydroxy-3-(7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESCN1CCOc2cc(O)c(C3(O)C(=O)N(Cc4ccc(C(F)(F)F)o4)c4ccccc43)cc21
InChIInChI=1S/C23H19F3N2O5/c1-27-8-9-32-19-11-18(29)15(10-17(19)27)22(31)14-4-2-3-5-16(14)28(21(22)30)12-13-6-7-20(33-13)23(24,25)26/h2-7,10-11,29,31H,8-9,12H2,1H3
InChIKeyQUFLWMMTTZJYHY-UHFFFAOYSA-N
XLogP3.62
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 68710369
3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 67357135
5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 58872541
3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 123841269
3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one
CID 67357306
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-3-methyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 118123537
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3,6,7-tetrahydrofuro[3,2-g]chromene-5,3'-indole]-2'-one
CID 46195425
7,7-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3,6-dihydro-2H-furo[3,2-g]chromene-5,3'-indole]-2'-one
CID 56967283
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 51357549
7-hydroxy-6-[3-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]indol-3-yl]-4-methyl-1,4-benzoxazin-3-one
CID 174706687
6-fluoro-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one
CID 59352139
3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one
CID 12004407

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The IUPAC name of 3-hydroxy-3-(7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (CID 68597542) is 3-hydroxy-3-(7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one.
What is the SMILES notation for 3-hydroxy-3-(7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The canonical SMILES for 3-hydroxy-3-(7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one is CN1CCOc2cc(O)c(C3(O)C(=O)N(Cc4ccc(C(F)(F)F)o4)c4ccccc43)cc21.
What is the InChIKey of 3-hydroxy-3-(7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The InChIKey is QUFLWMMTTZJYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O5/c1-27-8-9-32-19-11-18(29)15(10-17(19)27)22(31)14-4-2-3-5-16(14)28(21(22)30)12-13-6-7-20(33-13)23(24,25)26/h2-7,10-11,29,31H,8-9,12H2,1H3.
What are the key properties of 3-hydroxy-3-(7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
3-hydroxy-3-(7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one has a molecular weight of 460.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one is sourced from PubChem (CID 68597542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).