4-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one

C19H23F3N4O3 — CID 146459361

IUPAC4-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(O)c1/C=N/CCN1CCN(CCO)CC1
InChIInChI=1S/C19H23F3N4O3/c20-19(21,22)13-1-2-16-14(11-13)17(28)15(18(29)24-16)12-23-3-4-25-5-7-26(8-6-25)9-10-27/h1-2,11-12,27H,3-10H2,(H2,24,28,29)/b23-12+
InChIKeyFQJVPIKVJJUCQX-FSJBWODESA-N
MW412.41 g/mol
LogP1.28
Rot. Bonds6

About 4-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one

4-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 146459361) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 4-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID146459361
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name4-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(O)c1/C=N/CCN1CCN(CCO)CC1
InChIInChI=1S/C19H23F3N4O3/c20-19(21,22)13-1-2-16-14(11-13)17(28)15(18(29)24-16)12-23-3-4-25-5-7-26(8-6-25)9-10-27/h1-2,11-12,27H,3-10H2,(H2,24,28,29)/b23-12+
InChIKeyFQJVPIKVJJUCQX-FSJBWODESA-N
XLogP1.28
TPSA92.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one (CID 146459361) is 4-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one is O=c1[nH]c2ccc(C(F)(F)F)cc2c(O)c1/C=N/CCN1CCN(CCO)CC1.
What is the InChIKey of 4-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is FQJVPIKVJJUCQX-FSJBWODESA-N. The full InChI is InChI=1S/C19H23F3N4O3/c20-19(21,22)13-1-2-16-14(11-13)17(28)15(18(29)24-16)12-23-3-4-25-5-7-26(8-6-25)9-10-27/h1-2,11-12,27H,3-10H2,(H2,24,28,29)/b23-12+.
What are the key properties of 4-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one?
4-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 412.41 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 146459361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).