2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one

C17H15F2N3O — CID 137304248

IUPAC2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one
SMILESCc1ccc(F)c2nc(C(CN)c3cccc(F)c3)[nH]c(=O)c12
InChIInChI=1S/C17H15F2N3O/c1-9-5-6-13(19)15-14(9)17(23)22-16(21-15)12(8-20)10-3-2-4-11(18)7-10/h2-7,12H,8,20H2,1H3,(H,21,22,23)
InChIKeyPULTZMBPZLRXND-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.60
Rot. Bonds3

About 2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one

2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one (PubChem CID 137304248) has the molecular formula C17H15F2N3O and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one
PubChem CID137304248
Molecular FormulaC17H15F2N3O
Molecular Weight315.32 g/mol
Exact Mass315.12
IUPAC Name2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one
SMILESCc1ccc(F)c2nc(C(CN)c3cccc(F)c3)[nH]c(=O)c12
InChIInChI=1S/C17H15F2N3O/c1-9-5-6-13(19)15-14(9)17(23)22-16(21-15)12(8-20)10-3-2-4-11(18)7-10/h2-7,12H,8,20H2,1H3,(H,21,22,23)
InChIKeyPULTZMBPZLRXND-UHFFFAOYSA-N
XLogP2.60
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide
CID 137304246
2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide
CID 137127672
3-(5-fluoro-2-methylphenyl)-3-(3-fluorophenyl)propan-1-amine
CID 22708367
2-(1-aminopropan-2-yl)-5-(3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 79440358
2-(3,4-dimethylphenyl)-2-(4-fluorophenyl)ethanamine
CID 82023265
2-(3-fluorophenyl)-2-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanamine
CID 83987350
2-[4-(3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]butan-1-amine
CID 114872284
(2R)-2-(4-fluoro-1H-benzimidazol-2-yl)propan-1-amine
CID 94542551
4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene
CID 125465630
2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122192990
N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135619232
2-chloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-4-yl)benzamide
CID 121399195

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one (CID 137304248) is 2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one is Cc1ccc(F)c2nc(C(CN)c3cccc(F)c3)[nH]c(=O)c12.
What is the InChIKey of 2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one?
The InChIKey is PULTZMBPZLRXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O/c1-9-5-6-13(19)15-14(9)17(23)22-16(21-15)12(8-20)10-3-2-4-11(18)7-10/h2-7,12H,8,20H2,1H3,(H,21,22,23).
What are the key properties of 2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one?
2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one has a molecular weight of 315.32 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 137304248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).