5-[[(2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propylidene]amino]-7-fluoro-1H-quinolin-2-one

C21H16ClF5N2O4 — CID 154005480

About 5-[[(2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propylidene]amino]-7-fluoro-1H-quinolin-2-one

5-[[(2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propylidene]amino]-7-fluoro-1H-quinolin-2-one (PubChem CID 154005480) has the molecular formula C21H16ClF5N2O4 and a molecular weight of 490.81 g/mol. Its IUPAC name is 5-[[(2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propylidene]amino]-7-fluoro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[[(2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propylidene]amino]-7-fluoro-1H-quinolin-2-one
• PubChem CID: 154005480
• Molecular Formula: C21H16ClF5N2O4
• Molecular Weight: 490.81 g/mol
• Exact Mass: 490.07
• IUPAC Name: 5-[[(2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propylidene]amino]-7-fluoro-1H-quinolin-2-one
• SMILES: COC[C@@](O)(/C(=N\c1cc(F)cc2[nH]c(=O)ccc12)c1ccc(OC)c(F)c1Cl)C(F)(F)F
• InChI: InChI=1S/C21H16ClF5N2O4/c1-32-9-20(31,21(25,26)27)19(12-3-5-15(33-2)18(24)17(12)22)29-14-8-10(23)7-13-11(14)4-6-16(30)28-13/h3-8,31H,9H2,1-2H3,(H,28,30)/b29-19-/t20-/m1/s1
• InChIKey: VOOWZPGJNNZCMF-XAMHBUIASA-N
• XLogP: 4.53
• TPSA: 83.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.81
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propylidene]amino]-7-fluoro-1H-quinolin-2-one?

The IUPAC name of 5-[[(2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propylidene]amino]-7-fluoro-1H-quinolin-2-one (CID 154005480) is 5-[[(2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propylidene]amino]-7-fluoro-1H-quinolin-2-one.

What is the SMILES notation for 5-[[(2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propylidene]amino]-7-fluoro-1H-quinolin-2-one?

The canonical SMILES for 5-[[(2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propylidene]amino]-7-fluoro-1H-quinolin-2-one is COC[C@@](O)(/C(=N\c1cc(F)cc2[nH]c(=O)ccc12)c1ccc(OC)c(F)c1Cl)C(F)(F)F.

What is the InChIKey of 5-[[(2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propylidene]amino]-7-fluoro-1H-quinolin-2-one?

The InChIKey is VOOWZPGJNNZCMF-XAMHBUIASA-N. The full InChI is InChI=1S/C21H16ClF5N2O4/c1-32-9-20(31,21(25,26)27)19(12-3-5-15(33-2)18(24)17(12)22)29-14-8-10(23)7-13-11(14)4-6-16(30)28-13/h3-8,31H,9H2,1-2H3,(H,28,30)/b29-19-/t20-/m1/s1.

What are the key properties of 5-[[(2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propylidene]amino]-7-fluoro-1H-quinolin-2-one?

5-[[(2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propylidene]amino]-7-fluoro-1H-quinolin-2-one has a molecular weight of 490.81 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propylidene]amino]-7-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 154005480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).