(5S)-8-chloro-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5H-chromeno[4,3-c]quinolin-2-ol

C28H24ClFN2O3 — CID 146603325

IUPAC(5S)-8-chloro-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5H-chromeno[4,3-c]quinolin-2-ol
SMILESOc1ccc2c3c(cnc2c1)-c1ccc(Cl)cc1O[C@H]3c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C28H24ClFN2O3/c29-19-3-7-22-24-14-31-25-12-20(33)4-8-23(25)27(24)28(35-26(22)11-19)18-1-5-21(6-2-18)34-10-9-32-15-17(13-30)16-32/h1-8,11-12,14,17,28,33H,9-10,13,15-16H2/t28-/m0/s1
InChIKeyHPRZXPUOMAQVBB-NDEPHWFRSA-N
MW490.96 g/mol
LogP6.02
Rot. Bonds6

About (5S)-8-chloro-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5H-chromeno[4,3-c]quinolin-2-ol

(5S)-8-chloro-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5H-chromeno[4,3-c]quinolin-2-ol (PubChem CID 146603325) has the molecular formula C28H24ClFN2O3 and a molecular weight of 490.96 g/mol. Its IUPAC name is (5S)-8-chloro-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5H-chromeno[4,3-c]quinolin-2-ol.

Molecular Properties

Compound Name(5S)-8-chloro-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5H-chromeno[4,3-c]quinolin-2-ol
PubChem CID146603325
Molecular FormulaC28H24ClFN2O3
Molecular Weight490.96 g/mol
Exact Mass490.15
IUPAC Name(5S)-8-chloro-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5H-chromeno[4,3-c]quinolin-2-ol
SMILESOc1ccc2c3c(cnc2c1)-c1ccc(Cl)cc1O[C@H]3c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C28H24ClFN2O3/c29-19-3-7-22-24-14-31-25-12-20(33)4-8-23(25)27(24)28(35-26(22)11-19)18-1-5-21(6-2-18)34-10-9-32-15-17(13-30)16-32/h1-8,11-12,14,17,28,33H,9-10,13,15-16H2/t28-/m0/s1
InChIKeyHPRZXPUOMAQVBB-NDEPHWFRSA-N
XLogP6.02
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.96
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-8-chloro-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5H-chromeno[4,3-c]quinolin-2-ol?
The IUPAC name of (5S)-8-chloro-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5H-chromeno[4,3-c]quinolin-2-ol (CID 146603325) is (5S)-8-chloro-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5H-chromeno[4,3-c]quinolin-2-ol.
What is the SMILES notation for (5S)-8-chloro-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5H-chromeno[4,3-c]quinolin-2-ol?
The canonical SMILES for (5S)-8-chloro-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5H-chromeno[4,3-c]quinolin-2-ol is Oc1ccc2c3c(cnc2c1)-c1ccc(Cl)cc1O[C@H]3c1ccc(OCCN2CC(CF)C2)cc1.
What is the InChIKey of (5S)-8-chloro-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5H-chromeno[4,3-c]quinolin-2-ol?
The InChIKey is HPRZXPUOMAQVBB-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H24ClFN2O3/c29-19-3-7-22-24-14-31-25-12-20(33)4-8-23(25)27(24)28(35-26(22)11-19)18-1-5-21(6-2-18)34-10-9-32-15-17(13-30)16-32/h1-8,11-12,14,17,28,33H,9-10,13,15-16H2/t28-/m0/s1.
What are the key properties of (5S)-8-chloro-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5H-chromeno[4,3-c]quinolin-2-ol?
(5S)-8-chloro-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5H-chromeno[4,3-c]quinolin-2-ol has a molecular weight of 490.96 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-chloro-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5H-chromeno[4,3-c]quinolin-2-ol is sourced from PubChem (CID 146603325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).