5-[[1-(5-chloro-3-fluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(nitrosomethyl)propyl]amino]-7-ethyl-1H-quinolin-2-one

C22H20ClF4N3O4 — CID 162586358

IUPAC5-[[1-(5-chloro-3-fluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(nitrosomethyl)propyl]amino]-7-ethyl-1H-quinolin-2-one
SMILESCCc1cc(NC(c2cc(Cl)cc(F)c2OC)C(O)(CN=O)C(F)(F)F)c2ccc(=O)[nH]c2c1
InChIInChI=1S/C22H20ClF4N3O4/c1-3-11-6-16-13(4-5-18(31)29-16)17(7-11)30-20(21(32,10-28-33)22(25,26)27)14-8-12(23)9-15(24)19(14)34-2/h4-9,20,30,32H,3,10H2,1-2H3,(H,29,31)
InChIKeyPSLCRFHVEDRRCW-UHFFFAOYSA-N
MW501.86 g/mol
LogP5.10
Rot. Bonds8

About 5-[[1-(5-chloro-3-fluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(nitrosomethyl)propyl]amino]-7-ethyl-1H-quinolin-2-one

5-[[1-(5-chloro-3-fluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(nitrosomethyl)propyl]amino]-7-ethyl-1H-quinolin-2-one (PubChem CID 162586358) has the molecular formula C22H20ClF4N3O4 and a molecular weight of 501.86 g/mol. Its IUPAC name is 5-[[1-(5-chloro-3-fluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(nitrosomethyl)propyl]amino]-7-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[1-(5-chloro-3-fluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(nitrosomethyl)propyl]amino]-7-ethyl-1H-quinolin-2-one
PubChem CID162586358
Molecular FormulaC22H20ClF4N3O4
Molecular Weight501.86 g/mol
Exact Mass501.11
IUPAC Name5-[[1-(5-chloro-3-fluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(nitrosomethyl)propyl]amino]-7-ethyl-1H-quinolin-2-one
SMILESCCc1cc(NC(c2cc(Cl)cc(F)c2OC)C(O)(CN=O)C(F)(F)F)c2ccc(=O)[nH]c2c1
InChIInChI=1S/C22H20ClF4N3O4/c1-3-11-6-16-13(4-5-18(31)29-16)17(7-11)30-20(21(32,10-28-33)22(25,26)27)14-8-12(23)9-15(24)19(14)34-2/h4-9,20,30,32H,3,10H2,1-2H3,(H,29,31)
InChIKeyPSLCRFHVEDRRCW-UHFFFAOYSA-N
XLogP5.10
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.86
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(5-chloro-3-fluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(nitrosomethyl)propyl]amino]-7-ethyl-1H-quinolin-2-one?
The IUPAC name of 5-[[1-(5-chloro-3-fluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(nitrosomethyl)propyl]amino]-7-ethyl-1H-quinolin-2-one (CID 162586358) is 5-[[1-(5-chloro-3-fluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(nitrosomethyl)propyl]amino]-7-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 5-[[1-(5-chloro-3-fluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(nitrosomethyl)propyl]amino]-7-ethyl-1H-quinolin-2-one?
The canonical SMILES for 5-[[1-(5-chloro-3-fluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(nitrosomethyl)propyl]amino]-7-ethyl-1H-quinolin-2-one is CCc1cc(NC(c2cc(Cl)cc(F)c2OC)C(O)(CN=O)C(F)(F)F)c2ccc(=O)[nH]c2c1.
What is the InChIKey of 5-[[1-(5-chloro-3-fluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(nitrosomethyl)propyl]amino]-7-ethyl-1H-quinolin-2-one?
The InChIKey is PSLCRFHVEDRRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4N3O4/c1-3-11-6-16-13(4-5-18(31)29-16)17(7-11)30-20(21(32,10-28-33)22(25,26)27)14-8-12(23)9-15(24)19(14)34-2/h4-9,20,30,32H,3,10H2,1-2H3,(H,29,31).
What are the key properties of 5-[[1-(5-chloro-3-fluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(nitrosomethyl)propyl]amino]-7-ethyl-1H-quinolin-2-one?
5-[[1-(5-chloro-3-fluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(nitrosomethyl)propyl]amino]-7-ethyl-1H-quinolin-2-one has a molecular weight of 501.86 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(5-chloro-3-fluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(nitrosomethyl)propyl]amino]-7-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 162586358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).