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

C22H30FN5O3 — CID 71081329

IUPACmethyl (2R)-3-[1-[(4R)-7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-2-(methylamino)propanoate
SMILESCN[C@H](Cc1cn([C@@H]2CCOc3cc(CN4CCC(F)CC4)ccc32)nn1)C(=O)OC
InChIInChI=1S/C22H30FN5O3/c1-24-19(22(29)30-2)12-17-14-28(26-25-17)20-7-10-31-21-11-15(3-4-18(20)21)13-27-8-5-16(23)6-9-27/h3-4,11,14,16,19-20,24H,5-10,12-13H2,1-2H3/t19-,20-/m1/s1
InChIKeyDXLJKCVEQCTUEI-WOJBJXKFSA-N
MW431.51 g/mol
LogP1.89
Rot. Bonds7

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

methyl (2R)-3-[1-[(4R)-7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-2-(methylamino)propanoate (PubChem CID 71081329) has the molecular formula C22H30FN5O3 and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl (2R)-3-[1-[(4R)-7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[1-[(4R)-7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-2-(methylamino)propanoate
PubChem CID71081329
Molecular FormulaC22H30FN5O3
Molecular Weight431.51 g/mol
Exact Mass431.23
IUPAC Namemethyl (2R)-3-[1-[(4R)-7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-2-(methylamino)propanoate
SMILESCN[C@H](Cc1cn([C@@H]2CCOc3cc(CN4CCC(F)CC4)ccc32)nn1)C(=O)OC
InChIInChI=1S/C22H30FN5O3/c1-24-19(22(29)30-2)12-17-14-28(26-25-17)20-7-10-31-21-11-15(3-4-18(20)21)13-27-8-5-16(23)6-9-27/h3-4,11,14,16,19-20,24H,5-10,12-13H2,1-2H3/t19-,20-/m1/s1
InChIKeyDXLJKCVEQCTUEI-WOJBJXKFSA-N
XLogP1.89
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-3-[1-[(4R)-7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-2-(methylamino)propanoate 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 (2R)-3-[1-[(4R)-7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-2-(methylamino)propanoate?
The IUPAC name of 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) is methyl (2R)-3-[1-[(4R)-7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-2-(methylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-[1-[(4R)-7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-2-(methylamino)propanoate?
The canonical SMILES for methyl (2R)-3-[1-[(4R)-7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-2-(methylamino)propanoate is CN[C@H](Cc1cn([C@@H]2CCOc3cc(CN4CCC(F)CC4)ccc32)nn1)C(=O)OC.
What is the InChIKey of methyl (2R)-3-[1-[(4R)-7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-2-(methylamino)propanoate?
The InChIKey is DXLJKCVEQCTUEI-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H30FN5O3/c1-24-19(22(29)30-2)12-17-14-28(26-25-17)20-7-10-31-21-11-15(3-4-18(20)21)13-27-8-5-16(23)6-9-27/h3-4,11,14,16,19-20,24H,5-10,12-13H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of methyl (2R)-3-[1-[(4R)-7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-2-(methylamino)propanoate?
methyl (2R)-3-[1-[(4R)-7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-2-(methylamino)propanoate has a molecular weight of 431.51 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[1-[(4R)-7-[(4-fluoropiperidin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-2-(methylamino)propanoate is sourced from PubChem (CID 71081329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).