[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanone

C25H20ClFN2O2 — CID 118006456

IUPAC[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanone
SMILESCOc1nc2ccc(C(=O)c3ccc(C)nc3C)cc2c(Cl)c1Cc1ccc(F)cc1
InChIInChI=1S/C25H20ClFN2O2/c1-14-4-10-19(15(2)28-14)24(30)17-7-11-22-20(13-17)23(26)21(25(29-22)31-3)12-16-5-8-18(27)9-6-16/h4-11,13H,12H2,1-3H3
InChIKeyQXZKPZLVHKGIIT-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.87
Rot. Bonds5

About [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanone

[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanone (PubChem CID 118006456) has the molecular formula C25H20ClFN2O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanone
PubChem CID118006456
Molecular FormulaC25H20ClFN2O2
Molecular Weight434.90 g/mol
Exact Mass434.12
IUPAC Name[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanone
SMILESCOc1nc2ccc(C(=O)c3ccc(C)nc3C)cc2c(Cl)c1Cc1ccc(F)cc1
InChIInChI=1S/C25H20ClFN2O2/c1-14-4-10-19(15(2)28-14)24(30)17-7-11-22-20(13-17)23(26)21(25(29-22)31-3)12-16-5-8-18(27)9-6-16/h4-11,13H,12H2,1-3H3
InChIKeyQXZKPZLVHKGIIT-UHFFFAOYSA-N
XLogP5.87
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanone?
The IUPAC name of [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanone (CID 118006456) is [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanone?
The canonical SMILES for [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanone is COc1nc2ccc(C(=O)c3ccc(C)nc3C)cc2c(Cl)c1Cc1ccc(F)cc1.
What is the InChIKey of [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanone?
The InChIKey is QXZKPZLVHKGIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O2/c1-14-4-10-19(15(2)28-14)24(30)17-7-11-22-20(13-17)23(26)21(25(29-22)31-3)12-16-5-8-18(27)9-6-16/h4-11,13H,12H2,1-3H3.
What are the key properties of [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanone?
[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanone has a molecular weight of 434.90 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanone is sourced from PubChem (CID 118006456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).