1-[4-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]piperidin-1-yl]ethanone

C29H35FN2O4 — CID 155537918

IUPAC1-[4-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C2=C(C)c3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC(CF)C3)cc2)CC1
InChIInChI=1S/C29H35FN2O4/c1-19-26-15-24(34)5-8-27(26)36-29(28(19)22-9-11-32(12-10-22)20(2)33)23-3-6-25(7-4-23)35-14-13-31-17-21(16-30)18-31/h3-8,15,21-22,29,34H,9-14,16-18H2,1-2H3/t29-/m0/s1
InChIKeyASHIUGJZVZKVGV-LJAQVGFWSA-N
MW494.61 g/mol
LogP4.84
Rot. Bonds7

About 1-[4-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]piperidin-1-yl]ethanone

1-[4-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]piperidin-1-yl]ethanone (PubChem CID 155537918) has the molecular formula C29H35FN2O4 and a molecular weight of 494.61 g/mol. Its IUPAC name is 1-[4-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]piperidin-1-yl]ethanone
PubChem CID155537918
Molecular FormulaC29H35FN2O4
Molecular Weight494.61 g/mol
Exact Mass494.26
IUPAC Name1-[4-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C2=C(C)c3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC(CF)C3)cc2)CC1
InChIInChI=1S/C29H35FN2O4/c1-19-26-15-24(34)5-8-27(26)36-29(28(19)22-9-11-32(12-10-22)20(2)33)23-3-6-25(7-4-23)35-14-13-31-17-21(16-30)18-31/h3-8,15,21-22,29,34H,9-14,16-18H2,1-2H3/t29-/m0/s1
InChIKeyASHIUGJZVZKVGV-LJAQVGFWSA-N
XLogP4.84
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

Gdc-0927
CID 87055263
(2R,3R,4S)-5-Fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]chroman-6-OL
CID 4369569
(2R,3R,4S)-5-Fluoro-3-(4-hydroxy-phenyl)-4-methyl-2-[4-((S)-2-pyrrolidin-1-yl-propoxy)-phenyl]-chroman-6-ol
CID 11397412
3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-piperidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol
CID 54765689
3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-6-ol
CID 54765856
2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 54765858
3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2H-chromen-6-ol
CID 54765860
3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol
CID 54766174
3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol
CID 54766328
US10227334, Example 2-(4-((S)-2-(azetidin-1-yl)propoxy)phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 54766636
2-[4-[2-(azetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 54767099
GDC-0927 Racemate
CID 71580895

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]piperidin-1-yl]ethanone (CID 155537918) is 1-[4-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C2=C(C)c3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC(CF)C3)cc2)CC1.
What is the InChIKey of 1-[4-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]piperidin-1-yl]ethanone?
The InChIKey is ASHIUGJZVZKVGV-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H35FN2O4/c1-19-26-15-24(34)5-8-27(26)36-29(28(19)22-9-11-32(12-10-22)20(2)33)23-3-6-25(7-4-23)35-14-13-31-17-21(16-30)18-31/h3-8,15,21-22,29,34H,9-14,16-18H2,1-2H3/t29-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]piperidin-1-yl]ethanone?
1-[4-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]piperidin-1-yl]ethanone has a molecular weight of 494.61 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155537918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).