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

C18H17ClFN3O4 — CID 170702625

IUPAC[(3R)-8-(2-chloro-5-fluorophenoxy)-7-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea
SMILESCN1C(=O)[C@H](NC(N)=O)Cc2ccc(CO)c(Oc3cc(F)ccc3Cl)c21
InChIInChI=1S/C18H17ClFN3O4/c1-23-15-9(6-13(17(23)25)22-18(21)26)2-3-10(8-24)16(15)27-14-7-11(20)4-5-12(14)19/h2-5,7,13,24H,6,8H2,1H3,(H3,21,22,26)/t13-/m1/s1
InChIKeyZBKDNPMNPNZCFF-CYBMUJFWSA-N
MW393.80 g/mol
LogP2.32
Rot. Bonds4

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

[(3R)-8-(2-chloro-5-fluorophenoxy)-7-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea (PubChem CID 170702625) has the molecular formula C18H17ClFN3O4 and a molecular weight of 393.80 g/mol. Its IUPAC name is [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea.

Molecular Properties

Compound Name[(3R)-8-(2-chloro-5-fluorophenoxy)-7-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea
PubChem CID170702625
Molecular FormulaC18H17ClFN3O4
Molecular Weight393.80 g/mol
Exact Mass393.09
IUPAC Name[(3R)-8-(2-chloro-5-fluorophenoxy)-7-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea
SMILESCN1C(=O)[C@H](NC(N)=O)Cc2ccc(CO)c(Oc3cc(F)ccc3Cl)c21
InChIInChI=1S/C18H17ClFN3O4/c1-23-15-9(6-13(17(23)25)22-18(21)26)2-3-10(8-24)16(15)27-14-7-11(20)4-5-12(14)19/h2-5,7,13,24H,6,8H2,1H3,(H3,21,22,26)/t13-/m1/s1
InChIKeyZBKDNPMNPNZCFF-CYBMUJFWSA-N
XLogP2.32
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea?
The IUPAC name of [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea (CID 170702625) is [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea.
What is the SMILES notation for [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea?
The canonical SMILES for [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea is CN1C(=O)[C@H](NC(N)=O)Cc2ccc(CO)c(Oc3cc(F)ccc3Cl)c21.
What is the InChIKey of [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea?
The InChIKey is ZBKDNPMNPNZCFF-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17ClFN3O4/c1-23-15-9(6-13(17(23)25)22-18(21)26)2-3-10(8-24)16(15)27-14-7-11(20)4-5-12(14)19/h2-5,7,13,24H,6,8H2,1H3,(H3,21,22,26)/t13-/m1/s1.
What are the key properties of [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea?
[(3R)-8-(2-chloro-5-fluorophenoxy)-7-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea has a molecular weight of 393.80 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-8-(2-chloro-5-fluorophenoxy)-7-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]urea is sourced from PubChem (CID 170702625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).