7-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid

C27H34FN3O7 — CID 53248672

IUPAC7-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid
SMILESO=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4OCCF)CC3)cc2N1
InChIInChI=1S/C25H32FN3O3.C2H2O4/c26-11-18-32-24-6-2-1-5-23(24)29-15-13-28(14-16-29)12-3-4-17-31-21-9-7-20-8-10-25(30)27-22(20)19-21;3-1(4)2(5)6/h1-2,5-7,9,19H,3-4,8,10-18H2,(H,27,30);(H,3,4)(H,5,6)
InChIKeyYLJIJIFCXUKGQF-UHFFFAOYSA-N
MW531.58 g/mol
LogP3.06
Rot. Bonds10

About 7-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid

7-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid (PubChem CID 53248672) has the molecular formula C27H34FN3O7 and a molecular weight of 531.58 g/mol. Its IUPAC name is 7-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid.

Molecular Properties

Compound Name7-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid
PubChem CID53248672
Molecular FormulaC27H34FN3O7
Molecular Weight531.58 g/mol
Exact Mass531.24
IUPAC Name7-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid
SMILESO=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4OCCF)CC3)cc2N1
InChIInChI=1S/C25H32FN3O3.C2H2O4/c26-11-18-32-24-6-2-1-5-23(24)29-15-13-28(14-16-29)12-3-4-17-31-21-9-7-20-8-10-25(30)27-22(20)19-21;3-1(4)2(5)6/h1-2,5-7,9,19H,3-4,8,10-18H2,(H,27,30);(H,3,4)(H,5,6)
InChIKeyYLJIJIFCXUKGQF-UHFFFAOYSA-N
XLogP3.06
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid?
The IUPAC name of 7-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid (CID 53248672) is 7-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid.
What is the SMILES notation for 7-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid?
The canonical SMILES for 7-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid is O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4OCCF)CC3)cc2N1.
What is the InChIKey of 7-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid?
The InChIKey is YLJIJIFCXUKGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O3.C2H2O4/c26-11-18-32-24-6-2-1-5-23(24)29-15-13-28(14-16-29)12-3-4-17-31-21-9-7-20-8-10-25(30)27-22(20)19-21;3-1(4)2(5)6/h1-2,5-7,9,19H,3-4,8,10-18H2,(H,27,30);(H,3,4)(H,5,6).
What are the key properties of 7-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid?
7-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid has a molecular weight of 531.58 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid is sourced from PubChem (CID 53248672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).