2-[(1S)-1-aminopropyl]-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one

C17H15F2N3O — CID 90235392

IUPAC2-[(1S)-1-aminopropyl]-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one
SMILESCC[C@H](N)c1nc2ccc(F)cc2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C17H15F2N3O/c1-2-14(20)16-21-15-7-6-11(19)9-13(15)17(23)22(16)12-5-3-4-10(18)8-12/h3-9,14H,2,20H2,1H3/t14-/m0/s1
InChIKeyPAINTWUQAYNVRF-AWEZNQCLSA-N
MW315.32 g/mol
LogP3.07
Rot. Bonds3

About 2-[(1S)-1-aminopropyl]-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one

2-[(1S)-1-aminopropyl]-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one (PubChem CID 90235392) has the molecular formula C17H15F2N3O and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one
PubChem CID90235392
Molecular FormulaC17H15F2N3O
Molecular Weight315.32 g/mol
Exact Mass315.12
IUPAC Name2-[(1S)-1-aminopropyl]-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one
SMILESCC[C@H](N)c1nc2ccc(F)cc2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C17H15F2N3O/c1-2-14(20)16-21-15-7-6-11(19)9-13(15)17(23)22(16)12-5-3-4-10(18)8-12/h3-9,14H,2,20H2,1H3/t14-/m0/s1
InChIKeyPAINTWUQAYNVRF-AWEZNQCLSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminopropyl]-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one (CID 90235392) is 2-[(1S)-1-aminopropyl]-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one is CC[C@H](N)c1nc2ccc(F)cc2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one?
The InChIKey is PAINTWUQAYNVRF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15F2N3O/c1-2-14(20)16-21-15-7-6-11(19)9-13(15)17(23)22(16)12-5-3-4-10(18)8-12/h3-9,14H,2,20H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one?
2-[(1S)-1-aminopropyl]-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one has a molecular weight of 315.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one is sourced from PubChem (CID 90235392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).