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

C17H14ClF2N3O3 — CID 170702605

IUPAC[(3R)-8-(2-chloro-5-fluorophenoxy)-7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea
SMILESCN1C(=O)[C@H](NC(N)=O)Cc2ccc(F)c(Oc3cc(F)ccc3Cl)c21
InChIInChI=1S/C17H14ClF2N3O3/c1-23-14-8(6-12(16(23)24)22-17(21)25)2-5-11(20)15(14)26-13-7-9(19)3-4-10(13)18/h2-5,7,12H,6H2,1H3,(H3,21,22,25)/t12-/m1/s1
InChIKeyONIJDMGGJDJXBA-GFCCVEGCSA-N
MW381.77 g/mol
LogP2.97
Rot. Bonds3

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

[(3R)-8-(2-chloro-5-fluorophenoxy)-7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea (PubChem CID 170702605) has the molecular formula C17H14ClF2N3O3 and a molecular weight of 381.77 g/mol. Its IUPAC name is [(3R)-8-(2-chloro-5-fluorophenoxy)-7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea.

Molecular Properties

Compound Name[(3R)-8-(2-chloro-5-fluorophenoxy)-7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea
PubChem CID170702605
Molecular FormulaC17H14ClF2N3O3
Molecular Weight381.77 g/mol
Exact Mass381.07
IUPAC Name[(3R)-8-(2-chloro-5-fluorophenoxy)-7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea
SMILESCN1C(=O)[C@H](NC(N)=O)Cc2ccc(F)c(Oc3cc(F)ccc3Cl)c21
InChIInChI=1S/C17H14ClF2N3O3/c1-23-14-8(6-12(16(23)24)22-17(21)25)2-5-11(20)15(14)26-13-7-9(19)3-4-10(13)18/h2-5,7,12H,6H2,1H3,(H3,21,22,25)/t12-/m1/s1
InChIKeyONIJDMGGJDJXBA-GFCCVEGCSA-N
XLogP2.97
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 52.97
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-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea?
The IUPAC name of [(3R)-8-(2-chloro-5-fluorophenoxy)-7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea (CID 170702605) is [(3R)-8-(2-chloro-5-fluorophenoxy)-7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea.
What is the SMILES notation for [(3R)-8-(2-chloro-5-fluorophenoxy)-7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea?
The canonical SMILES for [(3R)-8-(2-chloro-5-fluorophenoxy)-7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea is CN1C(=O)[C@H](NC(N)=O)Cc2ccc(F)c(Oc3cc(F)ccc3Cl)c21.
What is the InChIKey of [(3R)-8-(2-chloro-5-fluorophenoxy)-7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea?
The InChIKey is ONIJDMGGJDJXBA-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H14ClF2N3O3/c1-23-14-8(6-12(16(23)24)22-17(21)25)2-5-11(20)15(14)26-13-7-9(19)3-4-10(13)18/h2-5,7,12H,6H2,1H3,(H3,21,22,25)/t12-/m1/s1.
What are the key properties of [(3R)-8-(2-chloro-5-fluorophenoxy)-7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea?
[(3R)-8-(2-chloro-5-fluorophenoxy)-7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea has a molecular weight of 381.77 g/mol, XLogP of 2.97, 3 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-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea is sourced from PubChem (CID 170702605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).