7-[[4-[4-[4-(2-fluorophenoxy)butoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one

C35H43FN2O5 — CID 68502728

IUPAC7-[[4-[4-[4-(2-fluorophenoxy)butoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one
SMILESCOCCCN1C(=O)CCc2ccc(COC3CNCCC3c3ccc(OCCCCOc4ccccc4F)cc3)cc21
InChIInChI=1S/C35H43FN2O5/c1-40-20-6-19-38-32-23-26(9-10-28(32)13-16-35(38)39)25-43-34-24-37-18-17-30(34)27-11-14-29(15-12-27)41-21-4-5-22-42-33-8-3-2-7-31(33)36/h2-3,7-12,14-15,23,30,34,37H,4-6,13,16-22,24-25H2,1H3
InChIKeyXTELASWNJDWBDQ-UHFFFAOYSA-N
MW590.74 g/mol
LogP6.04
Rot. Bonds15

About 7-[[4-[4-[4-(2-fluorophenoxy)butoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one

7-[[4-[4-[4-(2-fluorophenoxy)butoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one (PubChem CID 68502728) has the molecular formula C35H43FN2O5 and a molecular weight of 590.74 g/mol. Its IUPAC name is 7-[[4-[4-[4-(2-fluorophenoxy)butoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name7-[[4-[4-[4-(2-fluorophenoxy)butoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one
PubChem CID68502728
Molecular FormulaC35H43FN2O5
Molecular Weight590.74 g/mol
Exact Mass590.32
IUPAC Name7-[[4-[4-[4-(2-fluorophenoxy)butoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one
SMILESCOCCCN1C(=O)CCc2ccc(COC3CNCCC3c3ccc(OCCCCOc4ccccc4F)cc3)cc21
InChIInChI=1S/C35H43FN2O5/c1-40-20-6-19-38-32-23-26(9-10-28(32)13-16-35(38)39)25-43-34-24-37-18-17-30(34)27-11-14-29(15-12-27)41-21-4-5-22-42-33-8-3-2-7-31(33)36/h2-3,7-12,14-15,23,30,34,37H,4-6,13,16-22,24-25H2,1H3
InChIKeyXTELASWNJDWBDQ-UHFFFAOYSA-N
XLogP6.04
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[4-[4-(2-fluorophenoxy)butoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one?
The IUPAC name of 7-[[4-[4-[4-(2-fluorophenoxy)butoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one (CID 68502728) is 7-[[4-[4-[4-(2-fluorophenoxy)butoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 7-[[4-[4-[4-(2-fluorophenoxy)butoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one?
The canonical SMILES for 7-[[4-[4-[4-(2-fluorophenoxy)butoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one is COCCCN1C(=O)CCc2ccc(COC3CNCCC3c3ccc(OCCCCOc4ccccc4F)cc3)cc21.
What is the InChIKey of 7-[[4-[4-[4-(2-fluorophenoxy)butoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one?
The InChIKey is XTELASWNJDWBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN2O5/c1-40-20-6-19-38-32-23-26(9-10-28(32)13-16-35(38)39)25-43-34-24-37-18-17-30(34)27-11-14-29(15-12-27)41-21-4-5-22-42-33-8-3-2-7-31(33)36/h2-3,7-12,14-15,23,30,34,37H,4-6,13,16-22,24-25H2,1H3.
What are the key properties of 7-[[4-[4-[4-(2-fluorophenoxy)butoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one?
7-[[4-[4-[4-(2-fluorophenoxy)butoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one has a molecular weight of 590.74 g/mol, XLogP of 6.04, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[4-[4-(2-fluorophenoxy)butoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 68502728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).