methyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C30H28FNO5 — CID 86697297

IUPACmethyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5cccnc5C5=CCOCC5)ccc(F)c43)ccc21
InChIInChI=1S/C30H28FNO5/c1-34-28(33)15-19-17-36-27-16-20(4-5-21(19)27)37-26-9-7-23-22(6-8-25(31)29(23)26)24-3-2-12-32-30(24)18-10-13-35-14-11-18/h2-6,8,10,12,16,19,26H,7,9,11,13-15,17H2,1H3/t19-,26-/m1/s1
InChIKeyAGYRQURUVYLZHS-NIYFSFCBSA-N
MW501.55 g/mol
LogP5.80
Rot. Bonds6

About methyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86697297) has the molecular formula C30H28FNO5 and a molecular weight of 501.55 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86697297
Molecular FormulaC30H28FNO5
Molecular Weight501.55 g/mol
Exact Mass501.20
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5cccnc5C5=CCOCC5)ccc(F)c43)ccc21
InChIInChI=1S/C30H28FNO5/c1-34-28(33)15-19-17-36-27-16-20(4-5-21(19)27)37-26-9-7-23-22(6-8-25(31)29(23)26)24-3-2-12-32-30(24)18-10-13-35-14-11-18/h2-6,8,10,12,16,19,26H,7,9,11,13-15,17H2,1H3/t19-,26-/m1/s1
InChIKeyAGYRQURUVYLZHS-NIYFSFCBSA-N
XLogP5.80
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86697297) is methyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5cccnc5C5=CCOCC5)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is AGYRQURUVYLZHS-NIYFSFCBSA-N. The full InChI is InChI=1S/C30H28FNO5/c1-34-28(33)15-19-17-36-27-16-20(4-5-21(19)27)37-26-9-7-23-22(6-8-25(31)29(23)26)24-3-2-12-32-30(24)18-10-13-35-14-11-18/h2-6,8,10,12,16,19,26H,7,9,11,13-15,17H2,1H3/t19-,26-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 501.55 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86697297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).