8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one

C18H18FN3O — CID 169154491

IUPAC8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one
SMILESCc1cc([C@@H](C)N)c2nc(-c3cccc(F)c3)n(C)c(=O)c2c1
InChIInChI=1S/C18H18FN3O/c1-10-7-14(11(2)20)16-15(8-10)18(23)22(3)17(21-16)12-5-4-6-13(19)9-12/h4-9,11H,20H2,1-3H3/t11-/m1/s1
InChIKeyKGKAFWRVKDLDKZ-LLVKDONJSA-N
MW311.36 g/mol
LogP3.07
Rot. Bonds2

About 8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one

8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one (PubChem CID 169154491) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one
PubChem CID169154491
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one
SMILESCc1cc([C@@H](C)N)c2nc(-c3cccc(F)c3)n(C)c(=O)c2c1
InChIInChI=1S/C18H18FN3O/c1-10-7-14(11(2)20)16-15(8-10)18(23)22(3)17(21-16)12-5-4-6-13(19)9-12/h4-9,11H,20H2,1-3H3/t11-/m1/s1
InChIKeyKGKAFWRVKDLDKZ-LLVKDONJSA-N
XLogP3.07
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one?
The IUPAC name of 8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one (CID 169154491) is 8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one.
What is the SMILES notation for 8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one?
The canonical SMILES for 8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one is Cc1cc([C@@H](C)N)c2nc(-c3cccc(F)c3)n(C)c(=O)c2c1.
What is the InChIKey of 8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one?
The InChIKey is KGKAFWRVKDLDKZ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-10-7-14(11(2)20)16-15(8-10)18(23)22(3)17(21-16)12-5-4-6-13(19)9-12/h4-9,11H,20H2,1-3H3/t11-/m1/s1.
What are the key properties of 8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one?
8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one has a molecular weight of 311.36 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one is sourced from PubChem (CID 169154491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).