(3R)-8-(2-bromo-5-fluorophenoxy)-7-chloro-1-methyl-3-(pyridazin-3-ylamino)-3,4-dihydroquinolin-2-one

C20H15BrClFN4O2 — CID 178012817

IUPAC(3R)-8-(2-bromo-5-fluorophenoxy)-7-chloro-1-methyl-3-(pyridazin-3-ylamino)-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)[C@H](Nc2cccnn2)Cc2ccc(Cl)c(Oc3cc(F)ccc3Br)c21
InChIInChI=1S/C20H15BrClFN4O2/c1-27-18-11(9-15(20(27)28)25-17-3-2-8-24-26-17)4-7-14(22)19(18)29-16-10-12(23)5-6-13(16)21/h2-8,10,15H,9H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyPYKODFDJHFWNCA-OAHLLOKOSA-N
MW477.72 g/mol
LogP4.82
Rot. Bonds4

About (3R)-8-(2-bromo-5-fluorophenoxy)-7-chloro-1-methyl-3-(pyridazin-3-ylamino)-3,4-dihydroquinolin-2-one

(3R)-8-(2-bromo-5-fluorophenoxy)-7-chloro-1-methyl-3-(pyridazin-3-ylamino)-3,4-dihydroquinolin-2-one (PubChem CID 178012817) has the molecular formula C20H15BrClFN4O2 and a molecular weight of 477.72 g/mol. Its IUPAC name is (3R)-8-(2-bromo-5-fluorophenoxy)-7-chloro-1-methyl-3-(pyridazin-3-ylamino)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name(3R)-8-(2-bromo-5-fluorophenoxy)-7-chloro-1-methyl-3-(pyridazin-3-ylamino)-3,4-dihydroquinolin-2-one
PubChem CID178012817
Molecular FormulaC20H15BrClFN4O2
Molecular Weight477.72 g/mol
Exact Mass476.01
IUPAC Name(3R)-8-(2-bromo-5-fluorophenoxy)-7-chloro-1-methyl-3-(pyridazin-3-ylamino)-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)[C@H](Nc2cccnn2)Cc2ccc(Cl)c(Oc3cc(F)ccc3Br)c21
InChIInChI=1S/C20H15BrClFN4O2/c1-27-18-11(9-15(20(27)28)25-17-3-2-8-24-26-17)4-7-14(22)19(18)29-16-10-12(23)5-6-13(16)21/h2-8,10,15H,9H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyPYKODFDJHFWNCA-OAHLLOKOSA-N
XLogP4.82
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.72
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-(2-bromo-5-fluorophenoxy)-7-chloro-1-methyl-3-(pyridazin-3-ylamino)-3,4-dihydroquinolin-2-one?
The IUPAC name of (3R)-8-(2-bromo-5-fluorophenoxy)-7-chloro-1-methyl-3-(pyridazin-3-ylamino)-3,4-dihydroquinolin-2-one (CID 178012817) is (3R)-8-(2-bromo-5-fluorophenoxy)-7-chloro-1-methyl-3-(pyridazin-3-ylamino)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for (3R)-8-(2-bromo-5-fluorophenoxy)-7-chloro-1-methyl-3-(pyridazin-3-ylamino)-3,4-dihydroquinolin-2-one?
The canonical SMILES for (3R)-8-(2-bromo-5-fluorophenoxy)-7-chloro-1-methyl-3-(pyridazin-3-ylamino)-3,4-dihydroquinolin-2-one is CN1C(=O)[C@H](Nc2cccnn2)Cc2ccc(Cl)c(Oc3cc(F)ccc3Br)c21.
What is the InChIKey of (3R)-8-(2-bromo-5-fluorophenoxy)-7-chloro-1-methyl-3-(pyridazin-3-ylamino)-3,4-dihydroquinolin-2-one?
The InChIKey is PYKODFDJHFWNCA-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H15BrClFN4O2/c1-27-18-11(9-15(20(27)28)25-17-3-2-8-24-26-17)4-7-14(22)19(18)29-16-10-12(23)5-6-13(16)21/h2-8,10,15H,9H2,1H3,(H,25,26)/t15-/m1/s1.
What are the key properties of (3R)-8-(2-bromo-5-fluorophenoxy)-7-chloro-1-methyl-3-(pyridazin-3-ylamino)-3,4-dihydroquinolin-2-one?
(3R)-8-(2-bromo-5-fluorophenoxy)-7-chloro-1-methyl-3-(pyridazin-3-ylamino)-3,4-dihydroquinolin-2-one has a molecular weight of 477.72 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(2-bromo-5-fluorophenoxy)-7-chloro-1-methyl-3-(pyridazin-3-ylamino)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 178012817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).