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

C30H33FN2O6 — CID 166658114

IUPAC1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
SMILESCOCc1cc2cc(COc3cc(C)ccc3CC(=O)OC(C)COC)cc(-c3ccnc(CN)c3F)c2o1
InChIInChI=1S/C30H33FN2O6/c1-18-5-6-21(13-28(34)38-19(2)15-35-3)27(9-18)37-16-20-10-22-12-23(17-36-4)39-30(22)25(11-20)24-7-8-33-26(14-32)29(24)31/h5-12,19H,13-17,32H2,1-4H3
InChIKeyRZBYBWJHKVWRFK-UHFFFAOYSA-N
MW536.60 g/mol
LogP5.25
Rot. Bonds12

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

1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (PubChem CID 166658114) has the molecular formula C30H33FN2O6 and a molecular weight of 536.60 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
PubChem CID166658114
Molecular FormulaC30H33FN2O6
Molecular Weight536.60 g/mol
Exact Mass536.23
IUPAC Name1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
SMILESCOCc1cc2cc(COc3cc(C)ccc3CC(=O)OC(C)COC)cc(-c3ccnc(CN)c3F)c2o1
InChIInChI=1S/C30H33FN2O6/c1-18-5-6-21(13-28(34)38-19(2)15-35-3)27(9-18)37-16-20-10-22-12-23(17-36-4)39-30(22)25(11-20)24-7-8-33-26(14-32)29(24)31/h5-12,19H,13-17,32H2,1-4H3
InChIKeyRZBYBWJHKVWRFK-UHFFFAOYSA-N
XLogP5.25
TPSA106.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate
CID 166658049
1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate
CID 146249591
1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate
CID 166658104
ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 153351030
2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid
CID 153279624
1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
CID 166658054
2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139561155
ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 159122533
1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 166658051
1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 146249702
[[4-[5-[[5-acetyl-2-(2-acetyloxyethyl)phenoxy]methyl]-2-(methoxymethyl)-1-benzofuran-7-yl]-3-fluoro-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium
CID 175480145
ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560676

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The IUPAC name of 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (CID 166658114) is 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.
What is the SMILES notation for 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The canonical SMILES for 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is COCc1cc2cc(COc3cc(C)ccc3CC(=O)OC(C)COC)cc(-c3ccnc(CN)c3F)c2o1.
What is the InChIKey of 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The InChIKey is RZBYBWJHKVWRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O6/c1-18-5-6-21(13-28(34)38-19(2)15-35-3)27(9-18)37-16-20-10-22-12-23(17-36-4)39-30(22)25(11-20)24-7-8-33-26(14-32)29(24)31/h5-12,19H,13-17,32H2,1-4H3.
What are the key properties of 1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate has a molecular weight of 536.60 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is sourced from PubChem (CID 166658114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).