(5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol

C29H24F4N2O3 — CID 146603270

IUPAC(5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol
SMILESOc1ccc2c3c(cnc2c1)-c1cccc(C(F)(F)F)c1O[C@H]3c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)10-11-37-20-7-4-18(5-8-20)27-26-22-9-6-19(36)12-25(22)34-14-23(26)21-2-1-3-24(28(21)38-27)29(31,32)33/h1-9,12,14,17,27,36H,10-11,13,15-16H2/t27-/m0/s1
InChIKeyBGOOMSGEXIBXHQ-MHZLTWQESA-N
MW524.51 g/mol
LogP6.39
Rot. Bonds6

About (5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol

(5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol (PubChem CID 146603270) has the molecular formula C29H24F4N2O3 and a molecular weight of 524.51 g/mol. Its IUPAC name is (5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol.

Molecular Properties

Compound Name(5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol
PubChem CID146603270
Molecular FormulaC29H24F4N2O3
Molecular Weight524.51 g/mol
Exact Mass524.17
IUPAC Name(5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol
SMILESOc1ccc2c3c(cnc2c1)-c1cccc(C(F)(F)F)c1O[C@H]3c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)10-11-37-20-7-4-18(5-8-20)27-26-22-9-6-19(36)12-25(22)34-14-23(26)21-2-1-3-24(28(21)38-27)29(31,32)33/h1-9,12,14,17,27,36H,10-11,13,15-16H2/t27-/m0/s1
InChIKeyBGOOMSGEXIBXHQ-MHZLTWQESA-N
XLogP6.39
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Imlunestrant
CID 146603228
4-(7-Methoxyquinolin-4-yl)-2-methylphenol
CID 135567383
Biarylether alcohol quinoline, 5d
CID 44472983
Biarylether alcohol quinoline, 5g
CID 44472987
2-Methyl-5-(2-{4-[3-pyridin-4-ylbenzyl]piperidin-1-yl}ethoxy)quinoline
CID 10288132
Imlunestrant Tosylate
CID 156620226
4-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)-2-methylbutan-2-ol
CID 46933992
1-(4-Benzhydrylpiperazin-1-yl)-3-quinolin-5-yloxypropan-2-ol
CID 9933633
2-Methyl-5-[2-[4-[(3-pyridin-3-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline
CID 10310285
US10654866, Example 4
CID 146559734
US10654866, Example 1
CID 146559745
US10654866, Example 4A
CID 146603225

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol?
The IUPAC name of (5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol (CID 146603270) is (5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol.
What is the SMILES notation for (5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol?
The canonical SMILES for (5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol is Oc1ccc2c3c(cnc2c1)-c1cccc(C(F)(F)F)c1O[C@H]3c1ccc(OCCN2CC(CF)C2)cc1.
What is the InChIKey of (5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol?
The InChIKey is BGOOMSGEXIBXHQ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)10-11-37-20-7-4-18(5-8-20)27-26-22-9-6-19(36)12-25(22)34-14-23(26)21-2-1-3-24(28(21)38-27)29(31,32)33/h1-9,12,14,17,27,36H,10-11,13,15-16H2/t27-/m0/s1.
What are the key properties of (5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol?
(5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol has a molecular weight of 524.51 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol is sourced from PubChem (CID 146603270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).