3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate

C27H27FN2O5 — CID 166657991

IUPAC3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate
SMILESCOCCCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2ccoc2c1
InChIInChI=1S/C27H27FN2O5/c1-32-10-4-11-34-26(31)15-19-5-2-3-6-24(19)35-17-18-13-22(20-8-12-33-25(20)14-18)21-7-9-30-23(16-29)27(21)28/h2-3,5-9,12-14H,4,10-11,15-17,29H2,1H3
InChIKeyLAMOVBLYVNEYHF-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.79
Rot. Bonds11

About 3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate

3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate (PubChem CID 166657991) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is 3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Name3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate
PubChem CID166657991
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate
SMILESCOCCCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2ccoc2c1
InChIInChI=1S/C27H27FN2O5/c1-32-10-4-11-34-26(31)15-19-5-2-3-6-24(19)35-17-18-13-22(20-8-12-33-25(20)14-18)21-7-9-30-23(16-29)27(21)28/h2-3,5-9,12-14H,4,10-11,15-17,29H2,1H3
InChIKeyLAMOVBLYVNEYHF-UHFFFAOYSA-N
XLogP4.79
TPSA96.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate with MolForge

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Related Compounds

2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid
CID 139560361
3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 146249506
3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 166658063
3-methoxypropyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methylamino]phenyl]acetate
CID 166658086
ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 139561313
ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate
CID 139561708
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
3-methoxypropyl 2-[2-(3-methoxypropoxy)phenyl]acetate
CID 58005998
2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139561155
ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 153351030
ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate
CID 139559961
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 139560405

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate?
The IUPAC name of 3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate (CID 166657991) is 3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate.
What is the SMILES notation for 3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate?
The canonical SMILES for 3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate is COCCCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2ccoc2c1.
What is the InChIKey of 3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate?
The InChIKey is LAMOVBLYVNEYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5/c1-32-10-4-11-34-26(31)15-19-5-2-3-6-24(19)35-17-18-13-22(20-8-12-33-25(20)14-18)21-7-9-30-23(16-29)27(21)28/h2-3,5-9,12-14H,4,10-11,15-17,29H2,1H3.
What are the key properties of 3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate?
3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate has a molecular weight of 478.52 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 166657991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).