[1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate

C28H25FN2O5 — CID 66869508

IUPAC[1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
SMILESCC(=O)Oc1cccc2c1cc(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3cccc(F)c3O2)cc1
InChIInChI=1S/C28H25FN2O5/c1-17-14-22-24(7-5-9-26(22)35-18(2)32)31(17)28(33)19-10-12-20(13-11-19)34-16-21-15-30(3)25-8-4-6-23(29)27(25)36-21/h4-14,21H,15-16H2,1-3H3/t21-/m0/s1
InChIKeyODTQFHDEQWRVEG-NRFANRHFSA-N
MW488.52 g/mol
LogP4.98
Rot. Bonds5

About [1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate

[1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate (PubChem CID 66869508) has the molecular formula C28H25FN2O5 and a molecular weight of 488.52 g/mol. Its IUPAC name is [1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate.

Molecular Properties

Compound Name[1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
PubChem CID66869508
Molecular FormulaC28H25FN2O5
Molecular Weight488.52 g/mol
Exact Mass488.17
IUPAC Name[1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
SMILESCC(=O)Oc1cccc2c1cc(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3cccc(F)c3O2)cc1
InChIInChI=1S/C28H25FN2O5/c1-17-14-22-24(7-5-9-26(22)35-18(2)32)31(17)28(33)19-10-12-20(13-11-19)34-16-21-15-30(3)25-8-4-6-23(29)27(25)36-21/h4-14,21H,15-16H2,1-3H3/t21-/m0/s1
InChIKeyODTQFHDEQWRVEG-NRFANRHFSA-N
XLogP4.98
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
CID 66869859
2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate
CID 10185284
[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
CID 69052556
2-[1-[4-[[(2S)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 10116922
2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]-N-methylsulfonylacetamide
CID 10119944
2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 10278649
2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 22939064
[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2,3-dihydroindol-4-yl] acetate
CID 66869893
benzyl 2-[2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetate
CID 10281574
3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid
CID 10163089
2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid
CID 11756282
2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 10297072

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate?
The IUPAC name of [1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate (CID 66869508) is [1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate.
What is the SMILES notation for [1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate?
The canonical SMILES for [1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate is CC(=O)Oc1cccc2c1cc(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3cccc(F)c3O2)cc1.
What is the InChIKey of [1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate?
The InChIKey is ODTQFHDEQWRVEG-NRFANRHFSA-N. The full InChI is InChI=1S/C28H25FN2O5/c1-17-14-22-24(7-5-9-26(22)35-18(2)32)31(17)28(33)19-10-12-20(13-11-19)34-16-21-15-30(3)25-8-4-6-23(29)27(25)36-21/h4-14,21H,15-16H2,1-3H3/t21-/m0/s1.
What are the key properties of [1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate?
[1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate has a molecular weight of 488.52 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate is sourced from PubChem (CID 66869508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).