3-(6-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-2-one;2,2,2-trifluoroacetic acid

C24H25F3N2O6 — CID 68597479

IUPAC3-(6-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-2-one;2,2,2-trifluoroacetic acid
SMILESCN1CCOc2cc(C3C(=O)N(C[C@H]4CCCO4)c4ccccc43)c(O)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N2O4.C2HF3O2/c1-23-8-10-28-20-11-16(19(25)12-18(20)23)21-15-6-2-3-7-17(15)24(22(21)26)13-14-5-4-9-27-14;3-2(4,5)1(6)7/h2-3,6-7,11-12,14,21,25H,4-5,8-10,13H2,1H3;(H,6,7)/t14-,21?;/m1./s1
InChIKeyIWWBWJLMOAELPC-UTXBAKTLSA-N
MW494.47 g/mol
LogP3.51
Rot. Bonds3

About 3-(6-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-2-one;2,2,2-trifluoroacetic acid

3-(6-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 68597479) has the molecular formula C24H25F3N2O6 and a molecular weight of 494.47 g/mol. Its IUPAC name is 3-(6-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(6-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-2-one;2,2,2-trifluoroacetic acid
PubChem CID68597479
Molecular FormulaC24H25F3N2O6
Molecular Weight494.47 g/mol
Exact Mass494.17
IUPAC Name3-(6-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-2-one;2,2,2-trifluoroacetic acid
SMILESCN1CCOc2cc(C3C(=O)N(C[C@H]4CCCO4)c4ccccc43)c(O)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N2O4.C2HF3O2/c1-23-8-10-28-20-11-16(19(25)12-18(20)23)21-15-6-2-3-7-17(15)24(22(21)26)13-14-5-4-9-27-14;3-2(4,5)1(6)7/h2-3,6-7,11-12,14,21,25H,4-5,8-10,13H2,1H3;(H,6,7)/t14-,21?;/m1./s1
InChIKeyIWWBWJLMOAELPC-UTXBAKTLSA-N
XLogP3.51
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(6-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-2-one;2,2,2-trifluoroacetic acid (CID 68597479) is 3-(6-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(6-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(6-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-2-one;2,2,2-trifluoroacetic acid is CN1CCOc2cc(C3C(=O)N(C[C@H]4CCCO4)c4ccccc43)c(O)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(6-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is IWWBWJLMOAELPC-UTXBAKTLSA-N. The full InChI is InChI=1S/C22H24N2O4.C2HF3O2/c1-23-8-10-28-20-11-16(19(25)12-18(20)23)21-15-6-2-3-7-17(15)24(22(21)26)13-14-5-4-9-27-14;3-2(4,5)1(6)7/h2-3,6-7,11-12,14,21,25H,4-5,8-10,13H2,1H3;(H,6,7)/t14-,21?;/m1./s1.
What are the key properties of 3-(6-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-2-one;2,2,2-trifluoroacetic acid?
3-(6-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 494.47 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68597479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).