1-[7-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid

C21H19FN2O4 — CID 129243654

IUPAC1-[7-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
SMILESN#Cc1ccc(COc2ccc3c(c2)OCC(N2CC(C(=O)O)C2)C3)c(F)c1
InChIInChI=1S/C21H19FN2O4/c22-19-5-13(8-23)1-2-15(19)11-27-18-4-3-14-6-17(12-28-20(14)7-18)24-9-16(10-24)21(25)26/h1-5,7,16-17H,6,9-12H2,(H,25,26)
InChIKeyZNIYALGXRDEQFO-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.60
Rot. Bonds5

About 1-[7-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid

1-[7-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid (PubChem CID 129243654) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-[7-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[7-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
PubChem CID129243654
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name1-[7-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
SMILESN#Cc1ccc(COc2ccc3c(c2)OCC(N2CC(C(=O)O)C2)C3)c(F)c1
InChIInChI=1S/C21H19FN2O4/c22-19-5-13(8-23)1-2-15(19)11-27-18-4-3-14-6-17(12-28-20(14)7-18)24-9-16(10-24)21(25)26/h1-5,7,16-17H,6,9-12H2,(H,25,26)
InChIKeyZNIYALGXRDEQFO-UHFFFAOYSA-N
XLogP2.60
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[7-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid (CID 129243654) is 1-[7-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[7-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[7-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid is N#Cc1ccc(COc2ccc3c(c2)OCC(N2CC(C(=O)O)C2)C3)c(F)c1.
What is the InChIKey of 1-[7-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
The InChIKey is ZNIYALGXRDEQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c22-19-5-13(8-23)1-2-15(19)11-27-18-4-3-14-6-17(12-28-20(14)7-18)24-9-16(10-24)21(25)26/h1-5,7,16-17H,6,9-12H2,(H,25,26).
What are the key properties of 1-[7-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
1-[7-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid has a molecular weight of 382.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 129243654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).