2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one

C17H15F2N3O — CID 90232930

IUPAC2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(C(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C17H15F2N3O/c1-10(20)16-21-13-9-5-8-12(15(18)19)14(13)17(23)22(16)11-6-3-2-4-7-11/h2-10,15H,20H2,1H3/t10-/m0/s1
InChIKeyNLIQETJRTSBHDH-JTQLQIEISA-N
MW315.32 g/mol
LogP3.34
Rot. Bonds3

About 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one

2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one (PubChem CID 90232930) has the molecular formula C17H15F2N3O and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one
PubChem CID90232930
Molecular FormulaC17H15F2N3O
Molecular Weight315.32 g/mol
Exact Mass315.12
IUPAC Name2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(C(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C17H15F2N3O/c1-10(20)16-21-13-9-5-8-12(15(18)19)14(13)17(23)22(16)11-6-3-2-4-7-11/h2-10,15H,20H2,1H3/t10-/m0/s1
InChIKeyNLIQETJRTSBHDH-JTQLQIEISA-N
XLogP3.34
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one
CID 90235829
2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one
CID 90234520
2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one
CID 90235952
2-(1-amino-2-methylpropyl)-5-bromo-3-phenylquinazolin-4-one;hydrochloride
CID 155191430
2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90233159
1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90233135
2-(1-aminoethyl)-3-phenylthieno[3,2-d]pyrimidin-4-one
CID 59455379
2-(1-aminoethyl)-5-bromo-3-(3-fluorophenyl)quinazolin-4-one
CID 90235944
2-[amino(hydroxy)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 144894826
2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one
CID 90235762
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one
CID 90235143
2-[(1S)-1-aminoethyl]-8-fluoro-3-phenylquinazolin-4-one
CID 90233110

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one (CID 90232930) is 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one is C[C@H](N)c1nc2cccc(C(F)F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one?
The InChIKey is NLIQETJRTSBHDH-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15F2N3O/c1-10(20)16-21-13-9-5-8-12(15(18)19)14(13)17(23)22(16)11-6-3-2-4-7-11/h2-10,15H,20H2,1H3/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one?
2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one has a molecular weight of 315.32 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one is sourced from PubChem (CID 90232930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).