N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine

C23H22FN3O2 — CID 26405916

IUPACN-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine
SMILESCOc1cc(-c2nc(CN(C)Cc3cccc4cnccc34)c(C)o2)ccc1F
InChIInChI=1S/C23H22FN3O2/c1-15-21(26-23(29-15)16-7-8-20(24)22(11-16)28-3)14-27(2)13-18-6-4-5-17-12-25-10-9-19(17)18/h4-12H,13-14H2,1-3H3
InChIKeyPIIWJYVRXCZZSB-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.98
Rot. Bonds6

About N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine

N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine (PubChem CID 26405916) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine.

Molecular Properties

Compound NameN-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine
PubChem CID26405916
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC NameN-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine
SMILESCOc1cc(-c2nc(CN(C)Cc3cccc4cnccc34)c(C)o2)ccc1F
InChIInChI=1S/C23H22FN3O2/c1-15-21(26-23(29-15)16-7-8-20(24)22(11-16)28-3)14-27(2)13-18-6-4-5-17-12-25-10-9-19(17)18/h4-12H,13-14H2,1-3H3
InChIKeyPIIWJYVRXCZZSB-UHFFFAOYSA-N
XLogP4.98
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine
CID 42156732
N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methyl-1-quinoxalin-6-ylmethanamine
CID 42567777
N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methyl-1-(3-pyrazol-1-ylphenyl)methanamine
CID 42189865
1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine
CID 77085219
1-(8-methoxyquinolin-5-yl)-N-methyl-N-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]methanamine
CID 25479030
N-methyl-N-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]-1-naphthalen-1-ylmethanamine
CID 25382626
1-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine
CID 56870982
N-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 26393221
N-methyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
CID 55543480
4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole
CID 25369217
4-[(1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole
CID 56855054
1-(8-methoxyquinolin-5-yl)-N-methyl-N-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]methanamine
CID 56860557

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine?
The IUPAC name of N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine (CID 26405916) is N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine.
What is the SMILES notation for N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine?
The canonical SMILES for N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine is COc1cc(-c2nc(CN(C)Cc3cccc4cnccc34)c(C)o2)ccc1F.
What is the InChIKey of N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine?
The InChIKey is PIIWJYVRXCZZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-15-21(26-23(29-15)16-7-8-20(24)22(11-16)28-3)14-27(2)13-18-6-4-5-17-12-25-10-9-19(17)18/h4-12H,13-14H2,1-3H3.
What are the key properties of N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine?
N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine has a molecular weight of 391.45 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine is sourced from PubChem (CID 26405916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).