2-[[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]azaniumyl]ethyl-dimethylazanium

C21H27FN4O+2 — CID 7373471

IUPAC2-[[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]azaniumyl]ethyl-dimethylazanium
SMILESCC[C@@H]([NH2+]CC[NH+](C)C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C21H25FN4O/c1-4-18(23-13-14-25(2)3)20-24-19-8-6-5-7-17(19)21(27)26(20)16-11-9-15(22)10-12-16/h5-12,18,23H,4,13-14H2,1-3H3/p+2/t18-/m1/s1
InChIKeyIVTKZFHTVZHBSK-GOSISDBHSA-P
MW370.47 g/mol
LogP0.68
Rot. Bonds7

About 2-[[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]azaniumyl]ethyl-dimethylazanium

2-[[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]azaniumyl]ethyl-dimethylazanium (PubChem CID 7373471) has the molecular formula C21H27FN4O+2 and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]azaniumyl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]azaniumyl]ethyl-dimethylazanium
PubChem CID7373471
Molecular FormulaC21H27FN4O+2
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name2-[[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]azaniumyl]ethyl-dimethylazanium
SMILESCC[C@@H]([NH2+]CC[NH+](C)C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C21H25FN4O/c1-4-18(23-13-14-25(2)3)20-24-19-8-6-5-7-17(19)21(27)26(20)16-11-9-15(22)10-12-16/h5-12,18,23H,4,13-14H2,1-3H3/p+2/t18-/m1/s1
InChIKeyIVTKZFHTVZHBSK-GOSISDBHSA-P
XLogP0.68
TPSA55.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]azaniumyl]ethyl-dimethylazanium with MolForge

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Related Compounds

ethyl-[(1R)-1-(4-oxo-3-phenylquinazolin-2-yl)propyl]azanium
CID 7395887
dimethyl-[2-[[(1S)-1-(4-oxo-3-propylquinazolin-2-yl)propyl]azaniumyl]ethyl]azanium
CID 7412735
[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-pentylazanium
CID 7201737
2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 7481861
dimethyl-[2-[[(1R)-1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]azaniumyl]ethyl]azanium
CID 7440089
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N,3-dimethylbutanamide
CID 42716375
4-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide
CID 42719202
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
CID 42718827
[(1S)-1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-propylazanium
CID 7365239
butyl-[(1S)-1-(3-methyl-4-oxoquinazolin-2-yl)propyl]azanium
CID 7288561
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-methylbenzenesulfonamide
CID 4016361

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]azaniumyl]ethyl-dimethylazanium?
The IUPAC name of 2-[[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]azaniumyl]ethyl-dimethylazanium (CID 7373471) is 2-[[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]azaniumyl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]azaniumyl]ethyl-dimethylazanium?
The canonical SMILES for 2-[[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]azaniumyl]ethyl-dimethylazanium is CC[C@@H]([NH2+]CC[NH+](C)C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]azaniumyl]ethyl-dimethylazanium?
The InChIKey is IVTKZFHTVZHBSK-GOSISDBHSA-P. The full InChI is InChI=1S/C21H25FN4O/c1-4-18(23-13-14-25(2)3)20-24-19-8-6-5-7-17(19)21(27)26(20)16-11-9-15(22)10-12-16/h5-12,18,23H,4,13-14H2,1-3H3/p+2/t18-/m1/s1.
What are the key properties of 2-[[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]azaniumyl]ethyl-dimethylazanium?
2-[[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]azaniumyl]ethyl-dimethylazanium has a molecular weight of 370.47 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]azaniumyl]ethyl-dimethylazanium is sourced from PubChem (CID 7373471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).