[(3R)-8-(2-chloro-5-fluorophenoxy)-7-(1,1-difluoroethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea

C19H17ClF3N3O3 — CID 170702563

IUPAC[(3R)-8-(2-chloro-5-fluorophenoxy)-7-(1,1-difluoroethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea
SMILESCN1C(=O)[C@H](NC(N)=O)Cc2ccc(C(C)(F)F)c(Oc3cc(F)ccc3Cl)c21
InChIInChI=1S/C19H17ClF3N3O3/c1-19(22,23)11-5-3-9-7-13(25-18(24)28)17(27)26(2)15(9)16(11)29-14-8-10(21)4-6-12(14)20/h3-6,8,13H,7H2,1-2H3,(H3,24,25,28)/t13-/m1/s1
InChIKeySMXYCIPYQDCYOG-CYBMUJFWSA-N
MW427.81 g/mol
LogP3.94
Rot. Bonds4

About [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(1,1-difluoroethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea

[(3R)-8-(2-chloro-5-fluorophenoxy)-7-(1,1-difluoroethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea (PubChem CID 170702563) has the molecular formula C19H17ClF3N3O3 and a molecular weight of 427.81 g/mol. Its IUPAC name is [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(1,1-difluoroethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea.

Molecular Properties

Compound Name[(3R)-8-(2-chloro-5-fluorophenoxy)-7-(1,1-difluoroethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea
PubChem CID170702563
Molecular FormulaC19H17ClF3N3O3
Molecular Weight427.81 g/mol
Exact Mass427.09
IUPAC Name[(3R)-8-(2-chloro-5-fluorophenoxy)-7-(1,1-difluoroethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea
SMILESCN1C(=O)[C@H](NC(N)=O)Cc2ccc(C(C)(F)F)c(Oc3cc(F)ccc3Cl)c21
InChIInChI=1S/C19H17ClF3N3O3/c1-19(22,23)11-5-3-9-7-13(25-18(24)28)17(27)26(2)15(9)16(11)29-14-8-10(21)4-6-12(14)20/h3-6,8,13H,7H2,1-2H3,(H3,24,25,28)/t13-/m1/s1
InChIKeySMXYCIPYQDCYOG-CYBMUJFWSA-N
XLogP3.94
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(1,1-difluoroethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea?
The IUPAC name of [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(1,1-difluoroethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea (CID 170702563) is [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(1,1-difluoroethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea.
What is the SMILES notation for [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(1,1-difluoroethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea?
The canonical SMILES for [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(1,1-difluoroethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea is CN1C(=O)[C@H](NC(N)=O)Cc2ccc(C(C)(F)F)c(Oc3cc(F)ccc3Cl)c21.
What is the InChIKey of [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(1,1-difluoroethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea?
The InChIKey is SMXYCIPYQDCYOG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17ClF3N3O3/c1-19(22,23)11-5-3-9-7-13(25-18(24)28)17(27)26(2)15(9)16(11)29-14-8-10(21)4-6-12(14)20/h3-6,8,13H,7H2,1-2H3,(H3,24,25,28)/t13-/m1/s1.
What are the key properties of [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(1,1-difluoroethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea?
[(3R)-8-(2-chloro-5-fluorophenoxy)-7-(1,1-difluoroethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea has a molecular weight of 427.81 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(1,1-difluoroethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea is sourced from PubChem (CID 170702563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).