2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1H-pyrimidin-6-one

C28H22FN3O4 — CID 11857874

IUPAC2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1H-pyrimidin-6-one
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(Cc5ccccc5)[nH]c4=O)cc3F)c2cc1OC
InChIInChI=1S/C28H22FN3O4/c1-34-25-14-19-22(15-26(25)35-2)30-11-10-23(19)36-24-9-8-18(13-21(24)29)20-16-31-27(32-28(20)33)12-17-6-4-3-5-7-17/h3-11,13-16H,12H2,1-2H3,(H,31,32,33)
InChIKeyVFNQFMVWZBQRKK-UHFFFAOYSA-N
MW483.50 g/mol
LogP5.52
Rot. Bonds7

About 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1H-pyrimidin-6-one

2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1H-pyrimidin-6-one (PubChem CID 11857874) has the molecular formula C28H22FN3O4 and a molecular weight of 483.50 g/mol. Its IUPAC name is 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1H-pyrimidin-6-one
PubChem CID11857874
Molecular FormulaC28H22FN3O4
Molecular Weight483.50 g/mol
Exact Mass483.16
IUPAC Name2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1H-pyrimidin-6-one
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(Cc5ccccc5)[nH]c4=O)cc3F)c2cc1OC
InChIInChI=1S/C28H22FN3O4/c1-34-25-14-19-22(15-26(25)35-2)30-11-10-23(19)36-24-9-8-18(13-21(24)29)20-16-31-27(32-28(20)33)12-17-6-4-3-5-7-17/h3-11,13-16H,12H2,1-2H3,(H,31,32,33)
InChIKeyVFNQFMVWZBQRKK-UHFFFAOYSA-N
XLogP5.52
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1H-pyrimidin-6-one (CID 11857874) is 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1H-pyrimidin-6-one is COc1cc2nccc(Oc3ccc(-c4cnc(Cc5ccccc5)[nH]c4=O)cc3F)c2cc1OC.
What is the InChIKey of 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1H-pyrimidin-6-one?
The InChIKey is VFNQFMVWZBQRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O4/c1-34-25-14-19-22(15-26(25)35-2)30-11-10-23(19)36-24-9-8-18(13-21(24)29)20-16-31-27(32-28(20)33)12-17-6-4-3-5-7-17/h3-11,13-16H,12H2,1-2H3,(H,31,32,33).
What are the key properties of 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1H-pyrimidin-6-one?
2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1H-pyrimidin-6-one has a molecular weight of 483.50 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 11857874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).