[5-chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 4-fluorobenzoate

C21H18ClFN2O3 — CID 1242782

IUPAC[5-chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 4-fluorobenzoate
SMILESO=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccc(F)cc1
InChIInChI=1S/C21H18ClFN2O3/c22-18-12-15(13-25-8-10-27-11-9-25)20(19-17(18)2-1-7-24-19)28-21(26)14-3-5-16(23)6-4-14/h1-7,12H,8-11,13H2
InChIKeyZOOMXEUOHHQYSZ-UHFFFAOYSA-N
MW400.84 g/mol
LogP4.08
Rot. Bonds4

About [5-chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 4-fluorobenzoate

[5-chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 4-fluorobenzoate (PubChem CID 1242782) has the molecular formula C21H18ClFN2O3 and a molecular weight of 400.84 g/mol. Its IUPAC name is [5-chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[5-chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 4-fluorobenzoate
PubChem CID1242782
Molecular FormulaC21H18ClFN2O3
Molecular Weight400.84 g/mol
Exact Mass400.10
IUPAC Name[5-chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 4-fluorobenzoate
SMILESO=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccc(F)cc1
InChIInChI=1S/C21H18ClFN2O3/c22-18-12-15(13-25-8-10-27-11-9-25)20(19-17(18)2-1-7-24-19)28-21(26)14-3-5-16(23)6-4-14/h1-7,12H,8-11,13H2
InChIKeyZOOMXEUOHHQYSZ-UHFFFAOYSA-N
XLogP4.08
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 4-fluorobenzoate?
The IUPAC name of [5-chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 4-fluorobenzoate (CID 1242782) is [5-chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 4-fluorobenzoate.
What is the SMILES notation for [5-chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 4-fluorobenzoate?
The canonical SMILES for [5-chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 4-fluorobenzoate is O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccc(F)cc1.
What is the InChIKey of [5-chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 4-fluorobenzoate?
The InChIKey is ZOOMXEUOHHQYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3/c22-18-12-15(13-25-8-10-27-11-9-25)20(19-17(18)2-1-7-24-19)28-21(26)14-3-5-16(23)6-4-14/h1-7,12H,8-11,13H2.
What are the key properties of [5-chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 4-fluorobenzoate?
[5-chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 4-fluorobenzoate has a molecular weight of 400.84 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 4-fluorobenzoate is sourced from PubChem (CID 1242782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).