methyl 2-amino-3-[1-[7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]propanoate

C21H28FN5O3 — CID 69330482

IUPACmethyl 2-amino-3-[1-[7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]propanoate
SMILESCOC(=O)C(N)Cc1cn(C2CCOc3cc(CN4CCC(F)CC4)ccc32)nn1
InChIInChI=1S/C21H28FN5O3/c1-29-21(28)18(23)11-16-13-27(25-24-16)19-6-9-30-20-10-14(2-3-17(19)20)12-26-7-4-15(22)5-8-26/h2-3,10,13,15,18-19H,4-9,11-12,23H2,1H3
InChIKeyKVKCFRVQZUVJME-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.63
Rot. Bonds6

About methyl 2-amino-3-[1-[7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]propanoate

methyl 2-amino-3-[1-[7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]propanoate (PubChem CID 69330482) has the molecular formula C21H28FN5O3 and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl 2-amino-3-[1-[7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[1-[7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]propanoate
PubChem CID69330482
Molecular FormulaC21H28FN5O3
Molecular Weight417.49 g/mol
Exact Mass417.22
IUPAC Namemethyl 2-amino-3-[1-[7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]propanoate
SMILESCOC(=O)C(N)Cc1cn(C2CCOc3cc(CN4CCC(F)CC4)ccc32)nn1
InChIInChI=1S/C21H28FN5O3/c1-29-21(28)18(23)11-16-13-27(25-24-16)19-6-9-30-20-10-14(2-3-17(19)20)12-26-7-4-15(22)5-8-26/h2-3,10,13,15,18-19H,4-9,11-12,23H2,1H3
InChIKeyKVKCFRVQZUVJME-UHFFFAOYSA-N
XLogP1.63
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2R)-3-[1-[(4R)-7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-2-(methylamino)propanoate
CID 71081329
3-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
CID 69202377
[1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154888404
methyl 2-amino-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanoate
CID 83983286
methyl 2-amino-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 83983287
(2S)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-hydroxyacetamide
CID 129489011
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanamine
CID 63596533
methyl 2-amino-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]propanoate
CID 170884349
1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 26326480
methyl 2-methoxy-4-(morpholin-4-ylmethyl)benzoate
CID 66876950
[1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887006
1-[[(4R)-4-azido-3,4-dihydro-2H-chromen-7-yl]methyl]-4-fluoropiperidine;(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-chromene-7-carbaldehyde;(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;tert-butyl-[[(4S)-7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]oxy]-dimethylsilane;(4S)-7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-ol;methyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 161294346

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[1-[7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]propanoate?
The IUPAC name of methyl 2-amino-3-[1-[7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]propanoate (CID 69330482) is methyl 2-amino-3-[1-[7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[1-[7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]propanoate?
The canonical SMILES for methyl 2-amino-3-[1-[7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]propanoate is COC(=O)C(N)Cc1cn(C2CCOc3cc(CN4CCC(F)CC4)ccc32)nn1.
What is the InChIKey of methyl 2-amino-3-[1-[7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]propanoate?
The InChIKey is KVKCFRVQZUVJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3/c1-29-21(28)18(23)11-16-13-27(25-24-16)19-6-9-30-20-10-14(2-3-17(19)20)12-26-7-4-15(22)5-8-26/h2-3,10,13,15,18-19H,4-9,11-12,23H2,1H3.
What are the key properties of methyl 2-amino-3-[1-[7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]propanoate?
methyl 2-amino-3-[1-[7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]propanoate has a molecular weight of 417.49 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[1-[7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]propanoate is sourced from PubChem (CID 69330482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).