6-hydroxy-8-[1-hydroxy-4,4-dimethyl-6-[2-oxo-5-(trifluoromethyl)-3H-indol-1-yl]hexyl]-4H-1,4-benzoxazin-3-one

C25H27F3N2O5 — CID 59583373

IUPAC6-hydroxy-8-[1-hydroxy-4,4-dimethyl-6-[2-oxo-5-(trifluoromethyl)-3H-indol-1-yl]hexyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(CCC(O)c1cc(O)cc2c1OCC(=O)N2)CCN1C(=O)Cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C25H27F3N2O5/c1-24(2,6-5-20(32)17-11-16(31)12-18-23(17)35-13-21(33)29-18)7-8-30-19-4-3-15(25(26,27)28)9-14(19)10-22(30)34/h3-4,9,11-12,20,31-32H,5-8,10,13H2,1-2H3,(H,29,33)
InChIKeyKABKMTKNAMQIMM-UHFFFAOYSA-N
MW492.49 g/mol
LogP4.56
Rot. Bonds7

About 6-hydroxy-8-[1-hydroxy-4,4-dimethyl-6-[2-oxo-5-(trifluoromethyl)-3H-indol-1-yl]hexyl]-4H-1,4-benzoxazin-3-one

6-hydroxy-8-[1-hydroxy-4,4-dimethyl-6-[2-oxo-5-(trifluoromethyl)-3H-indol-1-yl]hexyl]-4H-1,4-benzoxazin-3-one (PubChem CID 59583373) has the molecular formula C25H27F3N2O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is 6-hydroxy-8-[1-hydroxy-4,4-dimethyl-6-[2-oxo-5-(trifluoromethyl)-3H-indol-1-yl]hexyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-hydroxy-8-[1-hydroxy-4,4-dimethyl-6-[2-oxo-5-(trifluoromethyl)-3H-indol-1-yl]hexyl]-4H-1,4-benzoxazin-3-one
PubChem CID59583373
Molecular FormulaC25H27F3N2O5
Molecular Weight492.49 g/mol
Exact Mass492.19
IUPAC Name6-hydroxy-8-[1-hydroxy-4,4-dimethyl-6-[2-oxo-5-(trifluoromethyl)-3H-indol-1-yl]hexyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(CCC(O)c1cc(O)cc2c1OCC(=O)N2)CCN1C(=O)Cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C25H27F3N2O5/c1-24(2,6-5-20(32)17-11-16(31)12-18-23(17)35-13-21(33)29-18)7-8-30-19-4-3-15(25(26,27)28)9-14(19)10-22(30)34/h3-4,9,11-12,20,31-32H,5-8,10,13H2,1-2H3,(H,29,33)
InChIKeyKABKMTKNAMQIMM-UHFFFAOYSA-N
XLogP4.56
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-8-[1-hydroxy-4,4-dimethyl-6-[2-oxo-5-(trifluoromethyl)-3H-indol-1-yl]hexyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-hydroxy-8-[1-hydroxy-4,4-dimethyl-6-[2-oxo-5-(trifluoromethyl)-3H-indol-1-yl]hexyl]-4H-1,4-benzoxazin-3-one (CID 59583373) is 6-hydroxy-8-[1-hydroxy-4,4-dimethyl-6-[2-oxo-5-(trifluoromethyl)-3H-indol-1-yl]hexyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-hydroxy-8-[1-hydroxy-4,4-dimethyl-6-[2-oxo-5-(trifluoromethyl)-3H-indol-1-yl]hexyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-hydroxy-8-[1-hydroxy-4,4-dimethyl-6-[2-oxo-5-(trifluoromethyl)-3H-indol-1-yl]hexyl]-4H-1,4-benzoxazin-3-one is CC(C)(CCC(O)c1cc(O)cc2c1OCC(=O)N2)CCN1C(=O)Cc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 6-hydroxy-8-[1-hydroxy-4,4-dimethyl-6-[2-oxo-5-(trifluoromethyl)-3H-indol-1-yl]hexyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is KABKMTKNAMQIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O5/c1-24(2,6-5-20(32)17-11-16(31)12-18-23(17)35-13-21(33)29-18)7-8-30-19-4-3-15(25(26,27)28)9-14(19)10-22(30)34/h3-4,9,11-12,20,31-32H,5-8,10,13H2,1-2H3,(H,29,33).
What are the key properties of 6-hydroxy-8-[1-hydroxy-4,4-dimethyl-6-[2-oxo-5-(trifluoromethyl)-3H-indol-1-yl]hexyl]-4H-1,4-benzoxazin-3-one?
6-hydroxy-8-[1-hydroxy-4,4-dimethyl-6-[2-oxo-5-(trifluoromethyl)-3H-indol-1-yl]hexyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 492.49 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-8-[1-hydroxy-4,4-dimethyl-6-[2-oxo-5-(trifluoromethyl)-3H-indol-1-yl]hexyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59583373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).