2-[6-[[(1R)-4-[2-cyano-4-(morpholin-4-ylmethyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C31H29FN2O6 — CID 90199836

IUPAC2-[6-[[(1R)-4-[2-cyano-4-(morpholin-4-ylmethyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESN#Cc1cc(CN2CCOCC2)ccc1Oc1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C31H29FN2O6/c32-25-5-8-27(40-26-6-1-19(13-20(26)16-33)17-34-9-11-37-12-10-34)24-4-7-28(31(24)25)39-22-2-3-23-21(14-30(35)36)18-38-29(23)15-22/h1-3,5-6,8,13,15,21,28H,4,7,9-12,14,17-18H2,(H,35,36)/t21?,28-/m1/s1
InChIKeyDMBFIKQUOIHSDG-ZSTWXAJCSA-N
MW544.58 g/mol
LogP5.34
Rot. Bonds8

About 2-[6-[[(1R)-4-[2-cyano-4-(morpholin-4-ylmethyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[(1R)-4-[2-cyano-4-(morpholin-4-ylmethyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90199836) has the molecular formula C31H29FN2O6 and a molecular weight of 544.58 g/mol. Its IUPAC name is 2-[6-[[(1R)-4-[2-cyano-4-(morpholin-4-ylmethyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[(1R)-4-[2-cyano-4-(morpholin-4-ylmethyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID90199836
Molecular FormulaC31H29FN2O6
Molecular Weight544.58 g/mol
Exact Mass544.20
IUPAC Name2-[6-[[(1R)-4-[2-cyano-4-(morpholin-4-ylmethyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESN#Cc1cc(CN2CCOCC2)ccc1Oc1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C31H29FN2O6/c32-25-5-8-27(40-26-6-1-19(13-20(26)16-33)17-34-9-11-37-12-10-34)24-4-7-28(31(24)25)39-22-2-3-23-21(14-30(35)36)18-38-29(23)15-22/h1-3,5-6,8,13,15,21,28H,4,7,9-12,14,17-18H2,(H,35,36)/t21?,28-/m1/s1
InChIKeyDMBFIKQUOIHSDG-ZSTWXAJCSA-N
XLogP5.34
TPSA101.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(1R)-4-[2-cyano-4-(morpholin-4-ylmethyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid 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 2-[6-[[(1R)-4-[2-cyano-4-(morpholin-4-ylmethyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[(1R)-4-[2-cyano-4-(morpholin-4-ylmethyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90199836) is 2-[6-[[(1R)-4-[2-cyano-4-(morpholin-4-ylmethyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[(1R)-4-[2-cyano-4-(morpholin-4-ylmethyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[(1R)-4-[2-cyano-4-(morpholin-4-ylmethyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is N#Cc1cc(CN2CCOCC2)ccc1Oc1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O.
What is the InChIKey of 2-[6-[[(1R)-4-[2-cyano-4-(morpholin-4-ylmethyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is DMBFIKQUOIHSDG-ZSTWXAJCSA-N. The full InChI is InChI=1S/C31H29FN2O6/c32-25-5-8-27(40-26-6-1-19(13-20(26)16-33)17-34-9-11-37-12-10-34)24-4-7-28(31(24)25)39-22-2-3-23-21(14-30(35)36)18-38-29(23)15-22/h1-3,5-6,8,13,15,21,28H,4,7,9-12,14,17-18H2,(H,35,36)/t21?,28-/m1/s1.
What are the key properties of 2-[6-[[(1R)-4-[2-cyano-4-(morpholin-4-ylmethyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[(1R)-4-[2-cyano-4-(morpholin-4-ylmethyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 544.58 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R)-4-[2-cyano-4-(morpholin-4-ylmethyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90199836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).