[3-(2,3-difluorophenyl)-7-hydroxyquinolin-4-yl]-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methanone

C28H23F3N2O3 — CID 146559751

IUPAC[3-(2,3-difluorophenyl)-7-hydroxyquinolin-4-yl]-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methanone
SMILESO=C(c1ccc(OCCN2CC(CF)C2)cc1)c1c(-c2cccc(F)c2F)cnc2cc(O)ccc12
InChIInChI=1S/C28H23F3N2O3/c29-13-17-15-33(16-17)10-11-36-20-7-4-18(5-8-20)28(35)26-22-9-6-19(34)12-25(22)32-14-23(26)21-2-1-3-24(30)27(21)31/h1-9,12,14,17,34H,10-11,13,15-16H2
InChIKeyREJAZCJIAVRTRR-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.40
Rot. Bonds8

About [3-(2,3-difluorophenyl)-7-hydroxyquinolin-4-yl]-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methanone

[3-(2,3-difluorophenyl)-7-hydroxyquinolin-4-yl]-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methanone (PubChem CID 146559751) has the molecular formula C28H23F3N2O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is [3-(2,3-difluorophenyl)-7-hydroxyquinolin-4-yl]-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methanone.

Molecular Properties

Compound Name[3-(2,3-difluorophenyl)-7-hydroxyquinolin-4-yl]-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methanone
PubChem CID146559751
Molecular FormulaC28H23F3N2O3
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Name[3-(2,3-difluorophenyl)-7-hydroxyquinolin-4-yl]-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methanone
SMILESO=C(c1ccc(OCCN2CC(CF)C2)cc1)c1c(-c2cccc(F)c2F)cnc2cc(O)ccc12
InChIInChI=1S/C28H23F3N2O3/c29-13-17-15-33(16-17)10-11-36-20-7-4-18(5-8-20)28(35)26-22-9-6-19(34)12-25(22)32-14-23(26)21-2-1-3-24(30)27(21)31/h1-9,12,14,17,34H,10-11,13,15-16H2
InChIKeyREJAZCJIAVRTRR-UHFFFAOYSA-N
XLogP5.40
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3-difluorophenyl)-7-hydroxyquinolin-4-yl]-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methanone?
The IUPAC name of [3-(2,3-difluorophenyl)-7-hydroxyquinolin-4-yl]-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methanone (CID 146559751) is [3-(2,3-difluorophenyl)-7-hydroxyquinolin-4-yl]-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methanone.
What is the SMILES notation for [3-(2,3-difluorophenyl)-7-hydroxyquinolin-4-yl]-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methanone?
The canonical SMILES for [3-(2,3-difluorophenyl)-7-hydroxyquinolin-4-yl]-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methanone is O=C(c1ccc(OCCN2CC(CF)C2)cc1)c1c(-c2cccc(F)c2F)cnc2cc(O)ccc12.
What is the InChIKey of [3-(2,3-difluorophenyl)-7-hydroxyquinolin-4-yl]-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methanone?
The InChIKey is REJAZCJIAVRTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O3/c29-13-17-15-33(16-17)10-11-36-20-7-4-18(5-8-20)28(35)26-22-9-6-19(34)12-25(22)32-14-23(26)21-2-1-3-24(30)27(21)31/h1-9,12,14,17,34H,10-11,13,15-16H2.
What are the key properties of [3-(2,3-difluorophenyl)-7-hydroxyquinolin-4-yl]-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methanone?
[3-(2,3-difluorophenyl)-7-hydroxyquinolin-4-yl]-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methanone has a molecular weight of 492.50 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-difluorophenyl)-7-hydroxyquinolin-4-yl]-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methanone is sourced from PubChem (CID 146559751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).