2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one

C18H18FN3O — CID 136952627

IUPAC2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
SMILESCC(c1nc2ccccc2c(=O)[nH]1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C18H18FN3O/c1-12(22(2)11-13-6-5-7-14(19)10-13)17-20-16-9-4-3-8-15(16)18(23)21-17/h3-10,12H,11H2,1-2H3,(H,20,21,23)
InChIKeyGIUCIKIXYSIJIA-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.26
Rot. Bonds4

About 2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one

2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one (PubChem CID 136952627) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
PubChem CID136952627
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
SMILESCC(c1nc2ccccc2c(=O)[nH]1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C18H18FN3O/c1-12(22(2)11-13-6-5-7-14(19)10-13)17-20-16-9-4-3-8-15(16)18(23)21-17/h3-10,12H,11H2,1-2H3,(H,20,21,23)
InChIKeyGIUCIKIXYSIJIA-UHFFFAOYSA-N
XLogP3.26
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135899716
2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135756556
2-[[methyl-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135854712
2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
CID 135729642
2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135808725
2-[(1R)-1-[(4-methoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135808076
2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135808901
2-[(1R)-1-[ethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
CID 136877593
2-[(1R)-1-[methyl-[(2-methylphenyl)methyl]amino]ethyl]-3H-quinazolin-4-one
CID 135808748
2-[(1R)-1-[(2-chlorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135830376
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(3-fluorophenyl)acetate
CID 135744654
2-[(1R)-1-[(2,4-dichlorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135926783

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one (CID 136952627) is 2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one is CC(c1nc2ccccc2c(=O)[nH]1)N(C)Cc1cccc(F)c1.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
The InChIKey is GIUCIKIXYSIJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-12(22(2)11-13-6-5-7-14(19)10-13)17-20-16-9-4-3-8-15(16)18(23)21-17/h3-10,12H,11H2,1-2H3,(H,20,21,23).
What are the key properties of 2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one has a molecular weight of 311.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136952627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).