1-[4-(2-oxo-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

C34H26F3N5O3 — CID 46190797

IUPAC1-[4-(2-oxo-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESO=C(COc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C34H26F3N5O3/c35-34(36,37)27-17-25(7-9-30(27)45-20-32(44)41-13-11-38-12-14-41)42-31(43)10-6-23-18-40-29-8-5-21(16-26(29)33(23)42)24-15-22-3-1-2-4-28(22)39-19-24/h1-10,15-19,38H,11-14,20H2
InChIKeyZDXIWGKBWJLKTF-UHFFFAOYSA-N
MW609.61 g/mol
LogP5.58
Rot. Bonds5

About 1-[4-(2-oxo-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

1-[4-(2-oxo-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 46190797) has the molecular formula C34H26F3N5O3 and a molecular weight of 609.61 g/mol. Its IUPAC name is 1-[4-(2-oxo-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-(2-oxo-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
PubChem CID46190797
Molecular FormulaC34H26F3N5O3
Molecular Weight609.61 g/mol
Exact Mass609.20
IUPAC Name1-[4-(2-oxo-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESO=C(COc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C34H26F3N5O3/c35-34(36,37)27-17-25(7-9-30(27)45-20-32(44)41-13-11-38-12-14-41)42-31(43)10-6-23-18-40-29-8-5-21(16-26(29)33(23)42)24-15-22-3-1-2-4-28(22)39-19-24/h1-10,15-19,38H,11-14,20H2
InChIKeyZDXIWGKBWJLKTF-UHFFFAOYSA-N
XLogP5.58
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxo-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-(2-oxo-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 46190797) is 1-[4-(2-oxo-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-[4-(2-oxo-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-(2-oxo-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is O=C(COc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[4-(2-oxo-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The InChIKey is ZDXIWGKBWJLKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N5O3/c35-34(36,37)27-17-25(7-9-30(27)45-20-32(44)41-13-11-38-12-14-41)42-31(43)10-6-23-18-40-29-8-5-21(16-26(29)33(23)42)24-15-22-3-1-2-4-28(22)39-19-24/h1-10,15-19,38H,11-14,20H2.
What are the key properties of 1-[4-(2-oxo-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
1-[4-(2-oxo-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 609.61 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxo-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 46190797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).