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

C29H27FN2O3 — CID 146603236

IUPAC(5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5H-chromeno[4,3-c]quinolin-2-ol
SMILESCc1cccc2c1O[C@@H](c1ccc(OCCN3CC(CF)C3)cc1)c1c-2cnc2cc(O)ccc12
InChIInChI=1S/C29H27FN2O3/c1-18-3-2-4-23-25-15-31-26-13-21(33)7-10-24(26)27(25)29(35-28(18)23)20-5-8-22(9-6-20)34-12-11-32-16-19(14-30)17-32/h2-10,13,15,19,29,33H,11-12,14,16-17H2,1H3/t29-/m0/s1
InChIKeyMKEHACYTGGCYPQ-LJAQVGFWSA-N
MW470.54 g/mol
LogP5.68
Rot. Bonds6

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

(5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5H-chromeno[4,3-c]quinolin-2-ol (PubChem CID 146603236) has the molecular formula C29H27FN2O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is (5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5H-chromeno[4,3-c]quinolin-2-ol.

Molecular Properties

Compound Name(5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5H-chromeno[4,3-c]quinolin-2-ol
PubChem CID146603236
Molecular FormulaC29H27FN2O3
Molecular Weight470.54 g/mol
Exact Mass470.20
IUPAC Name(5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5H-chromeno[4,3-c]quinolin-2-ol
SMILESCc1cccc2c1O[C@@H](c1ccc(OCCN3CC(CF)C3)cc1)c1c-2cnc2cc(O)ccc12
InChIInChI=1S/C29H27FN2O3/c1-18-3-2-4-23-25-15-31-26-13-21(33)7-10-24(26)27(25)29(35-28(18)23)20-5-8-22(9-6-20)34-12-11-32-16-19(14-30)17-32/h2-10,13,15,19,29,33H,11-12,14,16-17H2,1H3/t29-/m0/s1
InChIKeyMKEHACYTGGCYPQ-LJAQVGFWSA-N
XLogP5.68
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5H-chromeno[4,3-c]quinolin-2-ol?
The IUPAC name of (5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5H-chromeno[4,3-c]quinolin-2-ol (CID 146603236) is (5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-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-methyl-5H-chromeno[4,3-c]quinolin-2-ol?
The canonical SMILES for (5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5H-chromeno[4,3-c]quinolin-2-ol is Cc1cccc2c1O[C@@H](c1ccc(OCCN3CC(CF)C3)cc1)c1c-2cnc2cc(O)ccc12.
What is the InChIKey of (5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5H-chromeno[4,3-c]quinolin-2-ol?
The InChIKey is MKEHACYTGGCYPQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H27FN2O3/c1-18-3-2-4-23-25-15-31-26-13-21(33)7-10-24(26)27(25)29(35-28(18)23)20-5-8-22(9-6-20)34-12-11-32-16-19(14-30)17-32/h2-10,13,15,19,29,33H,11-12,14,16-17H2,1H3/t29-/m0/s1.
What are the key properties of (5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5H-chromeno[4,3-c]quinolin-2-ol?
(5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5H-chromeno[4,3-c]quinolin-2-ol has a molecular weight of 470.54 g/mol, XLogP of 5.68, 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-methyl-5H-chromeno[4,3-c]quinolin-2-ol is sourced from PubChem (CID 146603236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).