2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one

C21H20FN5O2 — CID 135949305

IUPAC2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one
SMILESCc1ccc(-c2noc([C@@H](C)N(C)Cc3nc4ccccc4c(=O)[nH]3)n2)cc1F
InChIInChI=1S/C21H20FN5O2/c1-12-8-9-14(10-16(12)22)19-25-21(29-26-19)13(2)27(3)11-18-23-17-7-5-4-6-15(17)20(28)24-18/h4-10,13H,11H2,1-3H3,(H,23,24,28)/t13-/m1/s1
InChIKeyVOPVTJRUIBJCGT-CYBMUJFWSA-N
MW393.42 g/mol
LogP3.61
Rot. Bonds5

About 2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one

2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one (PubChem CID 135949305) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one
PubChem CID135949305
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one
SMILESCc1ccc(-c2noc([C@@H](C)N(C)Cc3nc4ccccc4c(=O)[nH]3)n2)cc1F
InChIInChI=1S/C21H20FN5O2/c1-12-8-9-14(10-16(12)22)19-25-21(29-26-19)13(2)27(3)11-18-23-17-7-5-4-6-15(17)20(28)24-18/h4-10,13H,11H2,1-3H3,(H,23,24,28)/t13-/m1/s1
InChIKeyVOPVTJRUIBJCGT-CYBMUJFWSA-N
XLogP3.61
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 55842352
2-[[methyl-[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 136688103
2-[[methyl-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135854712
2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135909602
2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135997910
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135899797
(R)-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 29288002
2-[1-[(2-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135899716
2-[[methyl(3-methylbutyl)amino]methyl]-3H-quinazolin-4-one
CID 162424449
2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55838450
(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
CID 119947990
2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135848591

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one (CID 135949305) is 2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one is Cc1ccc(-c2noc([C@@H](C)N(C)Cc3nc4ccccc4c(=O)[nH]3)n2)cc1F.
What is the InChIKey of 2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is VOPVTJRUIBJCGT-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-12-8-9-14(10-16(12)22)19-25-21(29-26-19)13(2)27(3)11-18-23-17-7-5-4-6-15(17)20(28)24-18/h4-10,13H,11H2,1-3H3,(H,23,24,28)/t13-/m1/s1.
What are the key properties of 2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one?
2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 393.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135949305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).