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

C35H27F3N4O3 — CID 58524988

IUPAC1-[4-(2-oxo-2-piperidin-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)N1CCCCC1
InChIInChI=1S/C35H27F3N4O3/c36-35(37,38)28-18-26(10-12-31(28)45-21-33(44)41-14-4-1-5-15-41)42-32(43)13-9-24-19-40-30-11-8-22(17-27(30)34(24)42)25-16-23-6-2-3-7-29(23)39-20-25/h2-3,6-13,16-20H,1,4-5,14-15,21H2
InChIKeyGEZJMBFWLWDEGO-UHFFFAOYSA-N
MW608.62 g/mol
LogP7.16
Rot. Bonds5

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

1-[4-(2-oxo-2-piperidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 58524988) has the molecular formula C35H27F3N4O3 and a molecular weight of 608.62 g/mol. Its IUPAC name is 1-[4-(2-oxo-2-piperidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-(2-oxo-2-piperidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
PubChem CID58524988
Molecular FormulaC35H27F3N4O3
Molecular Weight608.62 g/mol
Exact Mass608.20
IUPAC Name1-[4-(2-oxo-2-piperidin-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)N1CCCCC1
InChIInChI=1S/C35H27F3N4O3/c36-35(37,38)28-18-26(10-12-31(28)45-21-33(44)41-14-4-1-5-15-41)42-32(43)13-9-24-19-40-30-11-8-22(17-27(30)34(24)42)25-16-23-6-2-3-7-29(23)39-20-25/h2-3,6-13,16-20H,1,4-5,14-15,21H2
InChIKeyGEZJMBFWLWDEGO-UHFFFAOYSA-N
XLogP7.16
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-Difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 44592252
1-(4-fluoro-3-methylphenyl)-9-(6-methoxypyridin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350919
9-(6-Methoxypyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 70228788
7-[3-(morpholin-4-ylmethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine
CID 44532545
1-(4-Methylpiperazin-1-yl)-2-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]oxyethanone
CID 168289316
4-(4-Methoxyphenyl)-6-quinolin-3-yl-1,4-benzoxazin-3-one
CID 147206876
4-(4-Fluorophenyl)-6-quinolin-3-yl-1,4-benzoxazin-3-one
CID 147371092
4-(4-Methylphenyl)-6-quinolin-3-yl-1,4-benzoxazin-3-one
CID 148039602
4-Cyclohexyl-6-quinolin-3-yl-1,4-benzoxazin-3-one
CID 148120257
4-Phenyl-6-quinolin-3-yl-1,4-benzoxazin-3-one
CID 148695436
1-Piperidin-1-yl-2-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]oxyethanone
CID 168276728
1-Piperidin-1-yl-2-(6-pyridin-2-yloxyquinolin-2-yl)oxyethanone
CID 168289284

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxo-2-piperidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-(2-oxo-2-piperidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 58524988) is 1-[4-(2-oxo-2-piperidin-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-piperidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-(2-oxo-2-piperidin-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)N1CCCCC1.
What is the InChIKey of 1-[4-(2-oxo-2-piperidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The InChIKey is GEZJMBFWLWDEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F3N4O3/c36-35(37,38)28-18-26(10-12-31(28)45-21-33(44)41-14-4-1-5-15-41)42-32(43)13-9-24-19-40-30-11-8-22(17-27(30)34(24)42)25-16-23-6-2-3-7-29(23)39-20-25/h2-3,6-13,16-20H,1,4-5,14-15,21H2.
What are the key properties of 1-[4-(2-oxo-2-piperidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
1-[4-(2-oxo-2-piperidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 608.62 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxo-2-piperidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58524988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).