1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate

C29H31FN2O5 — CID 166658049

IUPAC1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate
SMILESCOCC(C)OC(=O)Cc1cc(C)c(C)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1
InChIInChI=1S/C29H31FN2O5/c1-17-9-22(13-27(33)37-19(3)15-34-4)26(10-18(17)2)36-16-20-11-21-6-8-35-29(21)24(12-20)23-5-7-32-25(14-31)28(23)30/h5-12,19H,13-16,31H2,1-4H3
InChIKeyUQIVDRUWBYBCRN-UHFFFAOYSA-N
MW506.57 g/mol
LogP5.41
Rot. Bonds10

About 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate

1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate (PubChem CID 166658049) has the molecular formula C29H31FN2O5 and a molecular weight of 506.57 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate
PubChem CID166658049
Molecular FormulaC29H31FN2O5
Molecular Weight506.57 g/mol
Exact Mass506.22
IUPAC Name1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate
SMILESCOCC(C)OC(=O)Cc1cc(C)c(C)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1
InChIInChI=1S/C29H31FN2O5/c1-17-9-22(13-27(33)37-19(3)15-34-4)26(10-18(17)2)36-16-20-11-21-6-8-35-29(21)24(12-20)23-5-7-32-25(14-31)28(23)30/h5-12,19H,13-16,31H2,1-4H3
InChIKeyUQIVDRUWBYBCRN-UHFFFAOYSA-N
XLogP5.41
TPSA96.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate?
The IUPAC name of 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate (CID 166658049) is 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate.
What is the SMILES notation for 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate?
The canonical SMILES for 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate is COCC(C)OC(=O)Cc1cc(C)c(C)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1.
What is the InChIKey of 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate?
The InChIKey is UQIVDRUWBYBCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O5/c1-17-9-22(13-27(33)37-19(3)15-34-4)26(10-18(17)2)36-16-20-11-21-6-8-35-29(21)24(12-20)23-5-7-32-25(14-31)28(23)30/h5-12,19H,13-16,31H2,1-4H3.
What are the key properties of 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate?
1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate has a molecular weight of 506.57 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate is sourced from PubChem (CID 166658049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).